REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kc3_1_K DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXXXXVAPE VLGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSXXXXXXXX GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.336 177.300 0.061 0.000 1.155 44 P CA 0.000 63.166 63.100 0.111 0.000 0.800 44 P CB 0.000 31.742 31.700 0.069 0.000 0.726 45 Q N 1.612 121.469 119.800 0.095 0.000 2.296 45 Q HA 0.600 4.939 4.340 -0.001 0.000 0.254 45 Q C -0.955 175.093 176.000 0.079 0.000 0.936 45 Q CA -0.681 55.107 55.803 -0.025 0.000 0.834 45 Q CB 0.995 29.732 28.738 -0.002 0.000 1.340 45 Q HN 0.105 nan 8.270 nan 0.000 0.428 46 F N 0.123 120.069 119.950 -0.006 0.000 3.020 46 F HA 0.377 4.903 4.527 -0.001 0.000 0.392 46 F C 0.493 176.279 175.800 -0.024 0.000 1.018 46 F CA -0.286 57.692 58.000 -0.037 0.000 1.045 46 F CB 0.188 39.135 39.000 -0.088 0.000 1.261 46 F HN 0.616 nan 8.300 nan 0.000 0.549 47 H N 1.116 119.983 119.070 -0.337 0.000 2.568 47 H HA 0.208 4.763 4.556 -0.001 0.000 0.275 47 H C 0.244 175.556 175.328 -0.026 0.000 1.028 47 H CA 0.671 56.618 56.048 -0.168 0.000 1.173 47 H CB 0.351 29.940 29.762 -0.290 0.000 1.335 47 H HN 0.143 nan 8.280 nan 0.000 0.614 48 V N 1.598 121.577 119.914 0.108 0.000 2.364 48 V HA 0.244 4.363 4.120 -0.001 0.000 0.272 48 V C -0.346 175.808 176.094 0.099 0.000 1.036 48 V CA -0.623 61.732 62.300 0.092 0.000 0.880 48 V CB 0.994 32.855 31.823 0.063 0.000 0.991 48 V HN 0.132 nan 8.190 nan 0.000 0.460 49 K N 4.597 125.055 120.400 0.097 0.000 2.281 49 K HA 0.628 4.947 4.320 -0.001 0.000 0.242 49 K C 0.001 176.673 176.600 0.121 0.000 0.971 49 K CA -0.211 56.130 56.287 0.090 0.000 0.834 49 K CB 1.896 34.429 32.500 0.056 0.000 1.181 49 K HN 0.760 nan 8.250 nan 0.000 0.435 50 S N 0.809 116.600 115.700 0.150 0.000 2.558 50 S HA 0.281 4.750 4.470 -0.001 0.000 0.288 50 S C 0.741 175.581 174.600 0.400 0.000 1.318 50 S CA -0.266 58.063 58.200 0.215 0.000 1.056 50 S CB 0.339 63.661 63.200 0.203 0.000 0.853 50 S HN 0.728 nan 8.310 nan 0.000 0.505 51 G N 0.610 109.584 108.800 0.291 0.000 2.563 51 G HA2 0.465 4.424 3.960 -0.001 0.000 0.283 51 G HA3 0.465 4.424 3.960 -0.001 0.000 0.283 51 G C -0.719 174.150 174.900 -0.052 0.000 1.309 51 G CA -0.865 44.404 45.100 0.283 0.000 1.022 51 G HN 0.777 nan 8.290 nan 0.000 0.501 52 L N -0.206 120.692 121.223 -0.542 0.000 2.259 52 L HA 0.456 4.795 4.340 -0.001 0.000 0.288 52 L C 0.112 176.652 176.870 -0.549 0.000 1.051 52 L CA -0.719 53.474 54.840 -1.078 0.000 0.824 52 L CB 1.161 42.279 42.059 -1.568 0.000 1.206 52 L HN 0.466 nan 8.230 nan 0.000 0.429 53 Q N 4.682 124.225 119.800 -0.428 0.000 2.503 53 Q HA 0.392 4.731 4.340 -0.001 0.000 0.227 53 Q C -0.467 175.354 176.000 -0.298 0.000 1.109 53 Q CA -0.146 55.492 55.803 -0.276 0.000 0.922 53 Q CB 0.060 28.688 28.738 -0.183 0.000 1.249 53 Q HN 0.711 nan 8.270 nan 0.000 0.530 54 I N 3.090 123.490 120.570 -0.285 0.000 2.845 54 I HA -0.155 4.014 4.170 -0.001 0.000 0.296 54 I C 0.273 176.254 176.117 -0.227 0.000 1.216 54 I CA 1.015 62.160 61.300 -0.259 0.000 1.438 54 I CB 0.410 38.296 38.000 -0.189 0.000 1.342 54 I HN 0.418 nan 8.210 nan 0.000 0.577 55 K N 6.825 127.046 120.400 -0.299 0.000 2.213 55 K HA 0.290 4.609 4.320 -0.001 0.000 0.270 55 K C 0.382 176.956 176.600 -0.042 0.000 1.002 55 K CA -0.924 55.222 56.287 -0.234 0.000 0.868 55 K CB 1.694 33.913 32.500 -0.469 0.000 1.093 55 K HN 0.326 nan 8.250 nan 0.000 0.454 56 K N 1.229 121.639 120.400 0.018 0.000 2.137 56 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 56 K C 0.757 177.438 176.600 0.136 0.000 1.052 56 K CA 0.653 56.982 56.287 0.070 0.000 0.961 56 K CB -0.330 32.188 32.500 0.030 0.000 0.741 56 K HN 0.822 nan 8.250 nan 0.000 0.452 57 N N 1.590 120.374 118.700 0.140 0.000 2.283 57 N HA -0.075 4.664 4.740 -0.001 0.000 0.236 57 N C -0.360 175.256 175.510 0.176 0.000 1.252 57 N CA 0.230 53.365 53.050 0.141 0.000 0.856 57 N CB 0.567 39.129 38.487 0.124 0.000 1.099 57 N HN -0.056 nan 8.380 nan 0.000 0.444 58 A N 2.836 125.698 122.820 0.069 0.000 2.524 58 A HA 0.037 4.357 4.320 -0.001 0.000 0.250 58 A C 1.580 179.073 177.584 -0.150 0.000 1.078 58 A CA -0.482 51.545 52.037 -0.015 0.000 0.761 58 A CB -0.293 18.706 19.000 -0.002 0.000 1.012 58 A HN 0.870 nan 8.150 nan 0.000 0.500 59 I N 2.832 123.162 120.570 -0.400 0.000 2.315 59 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 59 I C 1.923 177.906 176.117 -0.223 0.000 1.125 59 I CA 2.237 63.088 61.300 -0.748 0.000 1.392 59 I CB -0.059 37.492 38.000 -0.747 0.000 1.065 59 I HN 0.839 nan 8.210 nan 0.000 0.424 60 I N -2.142 118.366 120.570 -0.103 0.000 2.756 60 I HA -0.200 3.969 4.170 -0.001 0.000 0.262 60 I C 1.808 177.931 176.117 0.011 0.000 1.225 60 I CA 1.231 62.528 61.300 -0.005 0.000 1.472 60 I CB -0.854 37.152 38.000 0.010 0.000 1.094 60 I HN 0.109 nan 8.210 nan 0.000 0.454 61 D N 2.356 122.754 120.400 -0.003 0.000 2.133 61 D HA -0.249 4.390 4.640 -0.001 0.000 0.192 61 D C 1.026 177.326 176.300 -0.000 0.000 1.001 61 D CA 2.251 56.258 54.000 0.011 0.000 0.844 61 D CB -0.100 40.719 40.800 0.032 0.000 0.944 61 D HN 0.806 nan 8.370 nan 0.000 0.447 62 D N -3.145 117.246 120.400 -0.016 0.000 2.540 62 D HA 0.125 4.764 4.640 -0.001 0.000 0.229 62 D C -0.689 175.446 176.300 -0.276 0.000 1.250 62 D CA -0.350 53.573 54.000 -0.128 0.000 0.817 62 D CB 0.064 40.761 40.800 -0.172 0.000 1.060 62 D HN 0.207 nan 8.370 nan 0.000 0.508 63 Y N 0.450 120.759 120.300 0.016 0.000 2.524 63 Y HA 0.393 4.942 4.550 -0.002 0.000 0.347 63 Y C -0.312 175.629 175.900 0.068 0.000 1.005 63 Y CA -1.431 56.701 58.100 0.053 0.000 1.025 63 Y CB 2.055 40.514 38.460 -0.001 0.000 1.275 63 Y HN -0.304 nan 8.280 nan 0.000 0.460 64 K N 2.111 122.706 120.400 0.324 0.000 2.253 64 K HA 0.568 4.887 4.320 -0.001 0.000 0.277 64 K C -1.510 175.243 176.600 0.254 0.000 1.053 64 K CA -0.435 56.009 56.287 0.262 0.000 0.892 64 K CB 0.669 33.344 32.500 0.291 0.000 1.102 64 K HN 0.517 nan 8.250 nan 0.000 0.469 65 V N 5.509 125.516 119.914 0.155 0.000 2.356 65 V HA 0.027 4.147 4.120 -0.001 0.000 0.258 65 V C 1.194 177.357 176.094 0.115 0.000 1.065 65 V CA -0.314 62.045 62.300 0.098 0.000 0.935 65 V CB 0.154 32.004 31.823 0.044 0.000 1.061 65 V HN 1.032 nan 8.190 nan 0.000 0.484 66 T N 1.513 116.147 114.554 0.133 0.000 5.079 66 T HA 0.189 4.538 4.350 -0.001 0.000 0.289 66 T C 0.889 175.638 174.700 0.080 0.000 0.923 66 T CA 0.591 62.777 62.100 0.143 0.000 1.458 66 T CB 0.794 69.800 68.868 0.230 0.000 1.841 66 T HN 0.549 nan 8.240 nan 0.000 0.357 67 S N -1.329 114.414 115.700 0.071 0.000 2.843 67 S HA 0.148 4.617 4.470 -0.001 0.000 0.194 67 S C 0.649 175.275 174.600 0.043 0.000 0.785 67 S CA -0.242 57.985 58.200 0.045 0.000 1.333 67 S CB -0.654 62.573 63.200 0.046 0.000 1.290 67 S HN 0.654 nan 8.310 nan 0.000 0.563 68 Q N 1.708 121.540 119.800 0.053 0.000 2.518 68 Q HA 0.093 4.432 4.340 -0.001 0.000 0.217 68 Q C -0.072 175.944 176.000 0.027 0.000 0.974 68 Q CA 0.319 56.151 55.803 0.048 0.000 0.971 68 Q CB -0.343 28.436 28.738 0.068 0.000 0.988 68 Q HN 0.471 nan 8.270 nan 0.000 0.536 69 V N 1.804 121.730 119.914 0.019 0.000 5.861 69 V HA -0.329 3.790 4.120 -0.001 0.000 0.214 69 V C 1.346 177.449 176.094 0.015 0.000 0.740 69 V CA 0.654 62.962 62.300 0.014 0.000 0.753 69 V CB -1.095 30.739 31.823 0.018 0.000 0.817 69 V HN 0.574 nan 8.190 nan 0.000 0.410 70 L N 2.635 123.863 121.223 0.009 0.000 1.988 70 L HA 0.153 4.492 4.340 -0.001 0.000 0.207 70 L C 1.433 178.317 176.870 0.023 0.000 1.071 70 L CA 1.909 56.757 54.840 0.014 0.000 0.744 70 L CB -0.050 42.012 42.059 0.006 0.000 0.893 70 L HN 0.802 nan 8.230 nan 0.000 0.433 71 G N -0.282 108.532 108.800 0.024 0.000 2.845 71 G HA2 0.461 4.420 3.960 -0.001 0.000 0.282 71 G HA3 0.461 4.420 3.960 -0.001 0.000 0.282 71 G C -0.818 174.100 174.900 0.031 0.000 1.546 71 G CA -0.640 44.478 45.100 0.030 0.000 1.089 71 G HN 0.025 nan 8.290 nan 0.000 0.558 72 L N 1.829 123.069 121.223 0.030 0.000 2.848 72 L HA 0.144 4.483 4.340 -0.001 0.000 0.286 72 L C 1.323 178.216 176.870 0.039 0.000 1.150 72 L CA 0.728 55.587 54.840 0.032 0.000 0.958 72 L CB -0.300 41.778 42.059 0.031 0.000 1.322 72 L HN 0.484 nan 8.230 nan 0.000 0.469 73 G N 3.260 112.085 108.800 0.041 0.000 2.471 73 G HA2 0.660 4.619 3.960 -0.001 0.000 0.332 73 G HA3 0.660 4.619 3.960 -0.001 0.000 0.332 73 G C -0.360 174.578 174.900 0.063 0.000 1.176 73 G CA -1.104 44.029 45.100 0.055 0.000 0.949 73 G HN 0.641 nan 8.290 nan 0.000 0.488 74 I N 0.107 120.731 120.570 0.090 0.000 2.752 74 I HA 0.121 4.290 4.170 -0.001 0.000 0.286 74 I C 0.908 177.065 176.117 0.066 0.000 1.180 74 I CA -0.100 61.270 61.300 0.117 0.000 1.404 74 I CB -0.247 37.895 38.000 0.235 0.000 1.389 74 I HN 0.697 nan 8.210 nan 0.000 0.549 75 N N 3.441 122.176 118.700 0.058 0.000 2.179 75 N HA -0.162 4.577 4.740 -0.001 0.000 0.201 75 N C 0.737 176.263 175.510 0.027 0.000 1.479 75 N CA 1.463 54.531 53.050 0.031 0.000 3.393 75 N CB -1.287 37.204 38.487 0.007 0.000 0.810 75 N HN 0.840 nan 8.380 nan 0.000 0.431 76 G N 0.653 109.470 108.800 0.027 0.000 3.450 76 G HA2 0.482 4.441 3.960 -0.001 0.000 0.147 76 G HA3 0.482 4.441 3.960 -0.001 0.000 0.147 76 G C -1.271 173.643 174.900 0.022 0.000 1.269 76 G CA 0.764 45.876 45.100 0.020 0.000 1.388 76 G HN 0.476 nan 8.290 nan 0.000 0.731 77 K N -1.123 119.285 120.400 0.014 0.000 2.615 77 K HA 0.726 5.045 4.320 -0.001 0.000 0.291 77 K C -1.743 174.862 176.600 0.008 0.000 1.017 77 K CA -0.761 55.535 56.287 0.014 0.000 0.882 77 K CB 2.155 34.662 32.500 0.012 0.000 1.522 77 K HN 0.405 nan 8.250 nan 0.000 0.412 78 V N 2.162 122.083 119.914 0.011 0.000 2.376 78 V HA 0.390 4.510 4.120 -0.001 0.000 0.287 78 V C -0.765 175.324 176.094 -0.008 0.000 1.015 78 V CA -0.739 61.563 62.300 0.004 0.000 0.834 78 V CB 0.932 32.768 31.823 0.022 0.000 1.001 78 V HN 0.565 nan 8.190 nan 0.000 0.428 79 L N 3.849 125.057 121.223 -0.025 0.000 2.399 79 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 79 L C 0.321 177.162 176.870 -0.049 0.000 1.114 79 L CA -0.199 54.624 54.840 -0.029 0.000 0.804 79 L CB 0.861 42.900 42.059 -0.034 0.000 1.146 79 L HN 0.621 nan 8.230 nan 0.000 0.451 80 Q N 3.160 122.924 119.800 -0.060 0.000 2.261 80 Q HA 0.608 4.947 4.340 -0.001 0.000 0.252 80 Q C -0.874 175.006 176.000 -0.201 0.000 0.915 80 Q CA -0.375 55.345 55.803 -0.138 0.000 0.915 80 Q CB 1.248 29.897 28.738 -0.148 0.000 1.204 80 Q HN 0.547 nan 8.270 nan 0.000 0.421 81 I N -0.835 119.560 120.570 -0.292 0.000 3.042 81 I HA 0.656 4.825 4.170 -0.001 0.000 0.310 81 I C -1.420 174.473 176.117 -0.373 0.000 1.117 81 I CA -1.274 59.895 61.300 -0.219 0.000 1.003 81 I CB 1.891 39.865 38.000 -0.044 0.000 1.228 81 I HN 0.471 nan 8.210 nan 0.000 0.443 82 F N 1.480 121.587 119.950 0.262 0.000 2.540 82 F HA 0.403 4.929 4.527 -0.001 0.000 0.317 82 F C 0.262 176.295 175.800 0.389 0.000 1.104 82 F CA -0.711 57.462 58.000 0.288 0.000 0.913 82 F CB 1.500 40.589 39.000 0.148 0.000 1.170 82 F HN 0.537 nan 8.300 nan 0.000 0.450 83 N N 3.251 122.306 118.700 0.592 0.000 2.452 83 N HA 0.006 4.746 4.740 -0.001 0.000 0.266 83 N C 0.713 176.323 175.510 0.167 0.000 1.209 83 N CA 0.323 53.535 53.050 0.270 0.000 0.929 83 N CB 0.907 39.600 38.487 0.344 0.000 1.063 83 N HN 0.735 nan 8.380 nan 0.000 0.472 84 K N 2.757 123.184 120.400 0.045 0.000 2.097 84 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 84 K C 1.888 178.502 176.600 0.024 0.000 1.050 84 K CA 1.001 57.313 56.287 0.042 0.000 0.938 84 K CB 0.141 32.648 32.500 0.011 0.000 0.718 84 K HN 0.611 nan 8.250 nan 0.000 0.442 85 R N 0.534 121.037 120.500 0.004 0.000 2.090 85 R HA -0.033 4.306 4.340 -0.001 0.000 0.219 85 R C 1.766 178.084 176.300 0.031 0.000 1.100 85 R CA 1.859 57.964 56.100 0.009 0.000 0.991 85 R CB -0.717 29.578 30.300 -0.007 0.000 0.893 85 R HN 0.112 nan 8.270 nan 0.000 0.443 86 T N -2.503 112.086 114.554 0.058 0.000 3.086 86 T HA 0.129 4.478 4.350 -0.001 0.000 0.250 86 T C 0.943 175.698 174.700 0.092 0.000 1.074 86 T CA 0.242 62.388 62.100 0.077 0.000 0.988 86 T CB 0.016 68.945 68.868 0.101 0.000 0.988 86 T HN 0.432 nan 8.240 nan 0.000 0.530 87 Q N -0.394 119.470 119.800 0.107 0.000 2.196 87 Q HA -0.229 4.110 4.340 -0.001 0.000 0.191 87 Q C 0.405 176.525 176.000 0.199 0.000 0.656 87 Q CA 1.355 57.224 55.803 0.110 0.000 1.453 87 Q CB -0.917 27.841 28.738 0.033 0.000 1.707 87 Q HN 0.691 nan 8.270 nan 0.000 0.731 88 E N 0.593 120.899 120.200 0.176 0.000 2.665 88 E HA 0.000 4.350 4.350 -0.001 0.000 0.272 88 E C -0.107 176.557 176.600 0.107 0.000 1.429 88 E CA 0.739 57.193 56.400 0.090 0.000 1.219 88 E CB 0.305 30.026 29.700 0.036 0.000 0.952 88 E HN 0.143 nan 8.360 nan 0.000 0.556 89 K N 0.009 120.197 120.400 -0.353 0.000 2.535 89 K HA 0.401 4.720 4.320 -0.001 0.000 0.251 89 K C -1.556 174.580 176.600 -0.773 0.000 0.942 89 K CA -0.310 55.727 56.287 -0.416 0.000 0.798 89 K CB 0.827 33.188 32.500 -0.232 0.000 1.267 89 K HN 0.236 nan 8.250 nan 0.000 0.434 90 F N 0.465 120.327 119.950 -0.146 0.000 2.715 90 F HA 0.634 5.160 4.527 -0.001 0.000 0.318 90 F C -0.593 175.114 175.800 -0.155 0.000 1.141 90 F CA -1.056 56.886 58.000 -0.096 0.000 0.950 90 F CB 1.836 40.810 39.000 -0.043 0.000 1.374 90 F HN 0.468 nan 8.300 nan 0.000 0.477 91 A N 1.413 124.303 122.820 0.118 0.000 2.330 91 A HA 0.800 5.119 4.320 -0.001 0.000 0.327 91 A C -1.952 175.618 177.584 -0.023 0.000 1.155 91 A CA -0.585 51.462 52.037 0.016 0.000 0.803 91 A CB 1.397 20.417 19.000 0.033 0.000 1.208 91 A HN 0.670 nan 8.150 nan 0.000 0.477 92 L N 1.696 122.884 121.223 -0.058 0.000 2.333 92 L HA 0.645 4.984 4.340 -0.001 0.000 0.280 92 L C -0.266 176.572 176.870 -0.053 0.000 1.004 92 L CA -0.216 54.572 54.840 -0.087 0.000 0.820 92 L CB 1.453 43.437 42.059 -0.125 0.000 1.247 92 L HN 0.683 nan 8.230 nan 0.000 0.416 93 K N 5.703 126.077 120.400 -0.043 0.000 2.292 93 K HA 0.542 4.862 4.320 -0.001 0.000 0.257 93 K C -1.263 175.309 176.600 -0.046 0.000 0.940 93 K CA -0.665 55.607 56.287 -0.025 0.000 0.811 93 K CB 1.448 33.959 32.500 0.018 0.000 1.120 93 K HN 0.831 nan 8.250 nan 0.000 0.428 94 M N 6.992 126.555 119.600 -0.062 0.000 2.043 94 M HA 0.336 4.816 4.480 -0.001 0.000 0.322 94 M C -1.966 174.291 176.300 -0.071 0.000 0.962 94 M CA -0.662 54.584 55.300 -0.089 0.000 0.927 94 M CB 0.618 33.124 32.600 -0.157 0.000 1.466 94 M HN 0.525 nan 8.290 nan 0.000 0.412 95 L N 3.499 124.692 121.223 -0.050 0.000 2.325 95 L HA 0.501 4.840 4.340 -0.001 0.000 0.278 95 L C 0.104 176.955 176.870 -0.031 0.000 1.023 95 L CA -0.701 54.118 54.840 -0.035 0.000 0.811 95 L CB 1.891 43.937 42.059 -0.022 0.000 1.249 95 L HN 0.691 nan 8.230 nan 0.000 0.431 96 Q N 1.146 120.934 119.800 -0.021 0.000 2.394 96 Q HA 0.051 4.390 4.340 -0.001 0.000 0.248 96 Q C -0.762 175.235 176.000 -0.005 0.000 0.992 96 Q CA -0.364 55.436 55.803 -0.005 0.000 0.888 96 Q CB 1.147 29.889 28.738 0.006 0.000 1.257 96 Q HN 0.433 nan 8.270 nan 0.000 0.462 97 D N 0.836 121.237 120.400 0.002 0.000 2.341 97 D HA 0.320 4.959 4.640 -0.001 0.000 0.245 97 D C -0.851 175.447 176.300 -0.004 0.000 1.106 97 D CA 0.026 54.025 54.000 -0.003 0.000 0.905 97 D CB 0.527 41.327 40.800 0.000 0.000 1.202 97 D HN 0.677 nan 8.370 nan 0.000 0.426 98 C N 1.333 120.628 119.300 -0.009 0.000 2.969 98 C HA 0.226 4.686 4.460 -0.001 0.000 0.338 98 C C -2.155 172.827 174.990 -0.013 0.000 1.217 98 C CA -1.073 57.938 59.018 -0.010 0.000 1.146 98 C CB 0.388 28.120 27.740 -0.012 0.000 1.366 98 C HN 0.356 nan 8.230 nan 0.000 0.488 99 P HA -0.146 nan 4.420 nan 0.000 0.215 99 P C 1.626 178.917 177.300 -0.015 0.000 1.163 99 P CA 2.333 65.425 63.100 -0.012 0.000 0.894 99 P CB 0.056 31.750 31.700 -0.010 0.000 0.791 100 K N -0.799 119.588 120.400 -0.021 0.000 2.089 100 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 100 K C 2.094 178.677 176.600 -0.027 0.000 1.048 100 K CA 1.736 58.004 56.287 -0.031 0.000 0.926 100 K CB -0.689 31.780 32.500 -0.052 0.000 0.714 100 K HN 0.060 nan 8.250 nan 0.000 0.448 101 A N 1.147 123.953 122.820 -0.023 0.000 1.902 101 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 101 A C 1.922 179.501 177.584 -0.009 0.000 1.181 101 A CA 1.180 53.208 52.037 -0.016 0.000 0.623 101 A CB -0.276 18.714 19.000 -0.017 0.000 0.818 101 A HN 0.148 nan 8.150 nan 0.000 0.443 102 R N -0.791 119.702 120.500 -0.012 0.000 2.189 102 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 102 R C 2.224 178.522 176.300 -0.002 0.000 1.092 102 R CA 1.362 57.453 56.100 -0.014 0.000 0.989 102 R CB -0.390 29.900 30.300 -0.017 0.000 0.876 102 R HN 0.660 nan 8.270 nan 0.000 0.457 103 R N 1.009 121.512 120.500 0.005 0.000 2.052 103 R HA -0.041 4.299 4.340 -0.001 0.000 0.224 103 R C 2.104 178.426 176.300 0.037 0.000 1.149 103 R CA 1.113 57.225 56.100 0.019 0.000 0.962 103 R CB -0.141 30.167 30.300 0.012 0.000 0.856 103 R HN 0.099 nan 8.270 nan 0.000 0.433 104 E N -0.033 120.189 120.200 0.036 0.000 2.097 104 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 104 E C 1.800 178.458 176.600 0.096 0.000 1.000 104 E CA 1.817 58.262 56.400 0.075 0.000 0.804 104 E CB 0.071 29.806 29.700 0.059 0.000 0.740 104 E HN 0.225 nan 8.360 nan 0.000 0.454 105 V N 1.089 121.037 119.914 0.056 0.000 2.216 105 V HA -0.303 3.816 4.120 -0.001 0.000 0.243 105 V C 2.489 178.625 176.094 0.071 0.000 1.044 105 V CA 2.352 64.677 62.300 0.042 0.000 0.995 105 V CB -0.788 31.028 31.823 -0.012 0.000 0.633 105 V HN 0.385 nan 8.190 nan 0.000 0.446 106 E N 0.526 120.757 120.200 0.052 0.000 2.113 106 E HA -0.283 4.066 4.350 -0.001 0.000 0.210 106 E C 1.926 178.596 176.600 0.116 0.000 1.040 106 E CA 2.452 58.903 56.400 0.086 0.000 0.847 106 E CB -0.673 29.054 29.700 0.046 0.000 0.755 106 E HN 0.544 nan 8.360 nan 0.000 0.459 107 L N -0.616 120.644 121.223 0.061 0.000 1.955 107 L HA -0.220 4.120 4.340 -0.001 0.000 0.213 107 L C 2.807 179.590 176.870 -0.144 0.000 1.072 107 L CA 2.100 56.947 54.840 0.013 0.000 0.755 107 L CB -0.952 41.145 42.059 0.064 0.000 0.888 107 L HN 0.389 nan 8.230 nan 0.000 0.432 108 H N -0.830 117.963 119.070 -0.462 0.000 2.319 108 H HA -0.308 4.247 4.556 -0.002 0.000 0.297 108 H C 2.201 177.304 175.328 -0.374 0.000 1.097 108 H CA 2.021 57.532 56.048 -0.896 0.000 1.285 108 H CB -0.138 29.294 29.762 -0.550 0.000 1.368 108 H HN 0.489 nan 8.280 nan 0.000 0.495 109 W N 2.097 123.325 121.300 -0.120 0.000 2.338 109 W HA -0.221 4.438 4.660 -0.001 0.000 0.304 109 W C 1.770 178.267 176.519 -0.036 0.000 1.212 109 W CA 1.457 58.748 57.345 -0.091 0.000 1.264 109 W CB -0.236 29.174 29.460 -0.083 0.000 1.142 109 W HN 0.257 nan 8.180 nan 0.000 0.512 110 R N 0.242 120.682 120.500 -0.101 0.000 2.120 110 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 110 R C 2.396 178.664 176.300 -0.052 0.000 1.123 110 R CA 1.444 57.472 56.100 -0.120 0.000 0.975 110 R CB -0.866 29.455 30.300 0.035 0.000 0.866 110 R HN 0.181 nan 8.270 nan 0.000 0.446 111 A N 0.520 123.304 122.820 -0.059 0.000 2.067 111 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 111 A C 2.114 179.647 177.584 -0.085 0.000 1.156 111 A CA 0.907 52.969 52.037 0.043 0.000 0.683 111 A CB -0.147 18.842 19.000 -0.018 0.000 0.808 111 A HN 0.141 nan 8.150 nan 0.000 0.455 112 S N -0.540 115.049 115.700 -0.185 0.000 2.440 112 S HA -0.188 4.281 4.470 -0.001 0.000 0.238 112 S C 1.975 176.405 174.600 -0.283 0.000 1.010 112 S CA 1.225 59.297 58.200 -0.212 0.000 0.972 112 S CB -0.246 62.771 63.200 -0.305 0.000 0.774 112 S HN 0.708 nan 8.310 nan 0.000 0.501 113 Q N 0.039 119.637 119.800 -0.337 0.000 2.224 113 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 113 Q C 1.136 176.904 176.000 -0.386 0.000 0.970 113 Q CA 0.604 56.225 55.803 -0.303 0.000 0.865 113 Q CB -0.087 28.548 28.738 -0.172 0.000 0.922 113 Q HN 0.626 nan 8.270 nan 0.000 0.445 114 C N 1.367 120.294 119.300 -0.621 0.000 2.632 114 C HA 0.185 4.645 4.460 -0.001 0.000 0.415 114 C C -1.316 173.498 174.990 -0.295 0.000 1.332 114 C CA -1.602 57.029 59.018 -0.643 0.000 1.874 114 C CB 0.455 27.658 27.740 -0.894 0.000 2.596 114 C HN 0.297 nan 8.230 nan 0.000 0.590 115 P HA -0.063 nan 4.420 nan 0.000 0.228 115 P C 0.665 177.733 177.300 -0.387 0.000 1.151 115 P CA 1.497 64.427 63.100 -0.282 0.000 0.770 115 P CB -0.197 31.317 31.700 -0.310 0.000 0.786 116 H N -1.760 117.267 119.070 -0.072 0.000 2.528 116 H HA 0.346 4.901 4.556 -0.001 0.000 0.282 116 H C 0.349 175.668 175.328 -0.016 0.000 1.097 116 H CA -0.193 55.831 56.048 -0.040 0.000 1.121 116 H CB 0.528 30.271 29.762 -0.033 0.000 1.590 116 H HN 0.195 nan 8.280 nan 0.000 0.553 117 I N 0.689 121.297 120.570 0.062 0.000 2.545 117 I HA 0.065 4.234 4.170 -0.001 0.000 0.292 117 I C 0.092 176.292 176.117 0.139 0.000 1.040 117 I CA -0.908 60.470 61.300 0.130 0.000 1.068 117 I CB 3.275 41.389 38.000 0.190 0.000 1.251 117 I HN -0.195 nan 8.210 nan 0.000 0.424 118 V N 7.418 127.459 119.914 0.213 0.000 2.452 118 V HA 0.058 4.177 4.120 -0.001 0.000 0.286 118 V C 0.755 176.990 176.094 0.235 0.000 0.995 118 V CA 0.224 62.651 62.300 0.213 0.000 1.116 118 V CB -0.103 31.868 31.823 0.247 0.000 0.954 118 V HN 0.675 nan 8.190 nan 0.000 0.473 119 R N 5.391 125.960 120.500 0.115 0.000 2.570 119 R HA 0.274 4.613 4.340 -0.001 0.000 0.277 119 R C -0.117 176.207 176.300 0.041 0.000 1.039 119 R CA -0.130 56.004 56.100 0.057 0.000 1.065 119 R CB 0.413 30.733 30.300 0.033 0.000 0.964 119 R HN 0.760 nan 8.270 nan 0.000 0.428 120 I N 3.979 124.542 120.570 -0.011 0.000 2.365 120 I HA 0.013 4.182 4.170 -0.001 0.000 0.291 120 I C 0.903 177.074 176.117 0.091 0.000 1.004 120 I CA -0.242 61.048 61.300 -0.016 0.000 1.311 120 I CB 1.794 39.767 38.000 -0.044 0.000 1.401 120 I HN 0.517 nan 8.210 nan 0.000 0.491 121 V N 4.150 124.083 119.914 0.031 0.000 2.627 121 V HA 0.176 4.295 4.120 -0.001 0.000 0.239 121 V C -0.053 176.029 176.094 -0.019 0.000 1.077 121 V CA 0.997 63.308 62.300 0.018 0.000 1.103 121 V CB 0.084 31.860 31.823 -0.078 0.000 0.802 121 V HN 0.695 nan 8.190 nan 0.000 0.482 122 D N -1.148 119.195 120.400 -0.095 0.000 2.753 122 D HA 0.532 5.172 4.640 -0.001 0.000 0.224 122 D C -1.386 174.793 176.300 -0.202 0.000 1.213 122 D CA -0.062 53.832 54.000 -0.176 0.000 0.833 122 D CB 3.172 43.874 40.800 -0.164 0.000 1.607 122 D HN -0.070 nan 8.370 nan 0.000 0.463 123 V N 1.944 121.674 119.914 -0.307 0.000 2.540 123 V HA 0.432 4.552 4.120 -0.001 0.000 0.302 123 V C -1.049 174.855 176.094 -0.317 0.000 1.035 123 V CA -0.685 61.480 62.300 -0.225 0.000 0.873 123 V CB 1.264 32.959 31.823 -0.215 0.000 0.992 123 V HN 0.419 nan 8.190 nan 0.000 0.428 124 Y N 1.319 121.560 120.300 -0.097 0.000 2.446 124 Y HA 0.495 5.044 4.550 -0.001 0.000 0.338 124 Y C 0.461 176.325 175.900 -0.060 0.000 1.055 124 Y CA -0.740 57.320 58.100 -0.067 0.000 1.101 124 Y CB 1.786 40.219 38.460 -0.045 0.000 1.221 124 Y HN 0.538 nan 8.280 nan 0.000 0.460 125 E N 2.899 123.168 120.200 0.114 0.000 2.063 125 E HA 0.288 4.637 4.350 -0.001 0.000 0.265 125 E C -1.304 175.350 176.600 0.092 0.000 0.919 125 E CA -0.223 56.218 56.400 0.067 0.000 0.756 125 E CB 0.354 30.064 29.700 0.018 0.000 1.120 125 E HN 0.803 nan 8.360 nan 0.000 0.414 126 N N 2.879 121.627 118.700 0.080 0.000 2.381 126 N HA 0.447 5.187 4.740 -0.001 0.000 0.294 126 N C -0.972 174.584 175.510 0.075 0.000 1.216 126 N CA -0.752 52.342 53.050 0.073 0.000 0.803 126 N CB 1.771 40.292 38.487 0.057 0.000 1.372 126 N HN 0.219 nan 8.380 nan 0.000 0.500 127 L N 2.159 123.429 121.223 0.078 0.000 2.275 127 L HA 0.373 4.712 4.340 -0.001 0.000 0.288 127 L C -1.411 175.540 176.870 0.135 0.000 1.046 127 L CA -0.499 54.390 54.840 0.081 0.000 0.805 127 L CB 0.544 42.628 42.059 0.042 0.000 1.193 127 L HN 0.592 nan 8.230 nan 0.000 0.426 128 Y N 3.833 124.130 120.300 -0.005 0.000 2.322 128 Y HA 0.473 5.022 4.550 -0.002 0.000 0.324 128 Y C 0.348 176.245 175.900 -0.004 0.000 1.027 128 Y CA -0.746 57.350 58.100 -0.007 0.000 1.179 128 Y CB 1.523 39.977 38.460 -0.009 0.000 1.136 128 Y HN 0.691 nan 8.280 nan 0.000 0.449 129 A N 4.200 126.746 122.820 -0.456 0.000 2.251 129 A HA -0.022 4.298 4.320 -0.001 0.000 0.283 129 A C 1.623 179.151 177.584 -0.095 0.000 1.415 129 A CA 1.604 53.473 52.037 -0.280 0.000 0.742 129 A CB -1.971 16.847 19.000 -0.303 0.000 1.151 129 A HN 2.422 nan 8.150 nan 0.000 0.354 130 G N -1.074 107.689 108.800 -0.062 0.000 2.256 130 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.279 130 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.279 130 G C 0.317 175.223 174.900 0.009 0.000 0.998 130 G CA 1.605 46.693 45.100 -0.020 0.000 0.720 130 G HN 1.289 nan 8.290 nan 0.000 0.521 131 R N 0.293 120.816 120.500 0.038 0.000 2.346 131 R HA 0.493 4.832 4.340 -0.001 0.000 0.311 131 R C 0.622 176.965 176.300 0.071 0.000 0.983 131 R CA -0.699 55.436 56.100 0.059 0.000 0.880 131 R CB 0.684 31.037 30.300 0.088 0.000 1.100 131 R HN 0.094 nan 8.270 nan 0.000 0.453 132 K N 2.067 122.495 120.400 0.046 0.000 2.485 132 K HA 0.101 4.420 4.320 -0.001 0.000 0.277 132 K C -0.626 176.001 176.600 0.045 0.000 0.990 132 K CA 0.364 56.675 56.287 0.041 0.000 0.994 132 K CB 0.486 32.999 32.500 0.023 0.000 0.906 132 K HN 0.558 nan 8.250 nan 0.000 0.488 133 C N 3.447 122.772 119.300 0.043 0.000 2.701 133 C HA 0.390 4.849 4.460 -0.001 0.000 0.336 133 C C -0.280 174.719 174.990 0.015 0.000 1.123 133 C CA -0.930 58.103 59.018 0.025 0.000 1.326 133 C CB 0.945 28.700 27.740 0.025 0.000 1.833 133 C HN 0.674 nan 8.230 nan 0.000 0.473 134 L N 3.623 124.844 121.223 -0.002 0.000 2.265 134 L HA 0.539 4.879 4.340 -0.001 0.000 0.288 134 L C -0.710 176.153 176.870 -0.011 0.000 1.058 134 L CA -0.179 54.659 54.840 -0.003 0.000 0.809 134 L CB 0.768 42.818 42.059 -0.016 0.000 1.179 134 L HN 0.545 nan 8.230 nan 0.000 0.429 135 L N 5.755 126.988 121.223 0.017 0.000 2.318 135 L HA 0.485 4.824 4.340 -0.001 0.000 0.277 135 L C -0.292 176.588 176.870 0.017 0.000 1.008 135 L CA -0.268 54.572 54.840 -0.001 0.000 0.846 135 L CB 1.611 43.664 42.059 -0.010 0.000 1.220 135 L HN 0.493 nan 8.230 nan 0.000 0.423 136 I N 3.955 124.506 120.570 -0.032 0.000 2.312 136 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 136 I C -0.116 175.949 176.117 -0.086 0.000 1.031 136 I CA -0.676 60.589 61.300 -0.059 0.000 1.293 136 I CB 1.405 39.364 38.000 -0.069 0.000 1.403 136 I HN 0.196 nan 8.210 nan 0.000 0.484 137 V N 7.836 127.682 119.914 -0.113 0.000 2.385 137 V HA 0.332 4.451 4.120 -0.001 0.000 0.269 137 V C 0.378 176.398 176.094 -0.124 0.000 1.043 137 V CA -0.123 62.062 62.300 -0.192 0.000 0.906 137 V CB 1.019 32.618 31.823 -0.372 0.000 0.995 137 V HN 0.694 nan 8.190 nan 0.000 0.467 138 M N 3.721 123.296 119.600 -0.042 0.000 2.654 138 M HA 0.458 4.937 4.480 -0.001 0.000 0.310 138 M C 0.361 176.778 176.300 0.195 0.000 1.211 138 M CA -0.607 54.719 55.300 0.043 0.000 0.947 138 M CB 1.848 34.482 32.600 0.056 0.000 1.647 138 M HN 0.783 nan 8.290 nan 0.000 0.481 139 E N 0.348 120.679 120.200 0.217 0.000 2.398 139 E HA 0.112 4.461 4.350 -0.001 0.000 0.263 139 E C -1.188 175.503 176.600 0.152 0.000 1.046 139 E CA -0.591 55.976 56.400 0.278 0.000 0.908 139 E CB 1.071 30.878 29.700 0.179 0.000 0.963 139 E HN 0.584 nan 8.360 nan 0.000 0.431 140 C N 4.989 124.321 119.300 0.054 0.000 2.347 140 C HA 0.385 4.844 4.460 -0.001 0.000 0.353 140 C C -0.173 174.819 174.990 0.002 0.000 1.273 140 C CA -0.525 58.488 59.018 -0.007 0.000 1.861 140 C CB -1.194 26.480 27.740 -0.110 0.000 2.420 140 C HN 0.619 nan 8.230 nan 0.000 0.542 141 L N 6.676 127.915 121.223 0.028 0.000 2.313 141 L HA 0.416 4.755 4.340 -0.001 0.000 0.283 141 L C 0.304 177.201 176.870 0.044 0.000 1.013 141 L CA -0.247 54.620 54.840 0.044 0.000 0.816 141 L CB 1.520 43.615 42.059 0.061 0.000 1.236 141 L HN 0.675 nan 8.230 nan 0.000 0.419 142 D N 2.302 122.732 120.400 0.051 0.000 2.840 142 D HA 0.010 4.649 4.640 -0.001 0.000 0.277 142 D C 1.948 178.295 176.300 0.078 0.000 1.066 142 D CA 1.075 55.105 54.000 0.049 0.000 0.979 142 D CB 0.134 40.952 40.800 0.030 0.000 1.157 142 D HN 0.771 nan 8.370 nan 0.000 0.466 143 G N 0.863 109.722 108.800 0.099 0.000 4.148 143 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.224 143 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.224 143 G C 0.986 175.967 174.900 0.135 0.000 1.037 143 G CA 1.889 47.057 45.100 0.114 0.000 0.635 143 G HN 0.720 nan 8.290 nan 0.000 0.768 144 G N -1.533 107.350 108.800 0.139 0.000 2.631 144 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.504 144 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.504 144 G C 0.007 175.005 174.900 0.164 0.000 1.306 144 G CA 0.098 45.275 45.100 0.128 0.000 0.897 144 G HN 0.505 nan 8.290 nan 0.000 0.520 145 E N -1.240 119.039 120.200 0.132 0.000 4.505 145 E HA 0.513 4.863 4.350 -0.001 0.000 0.553 145 E C 1.629 178.350 176.600 0.201 0.000 1.022 145 E CA 0.348 56.818 56.400 0.116 0.000 3.619 145 E CB 0.262 30.009 29.700 0.078 0.000 2.034 145 E HN 0.712 nan 8.360 nan 0.000 0.479 146 L N -1.388 119.943 121.223 0.179 0.000 3.128 146 L HA 0.272 4.611 4.340 -0.001 0.000 0.277 146 L C 0.404 177.556 176.870 0.471 0.000 1.171 146 L CA 0.162 55.171 54.840 0.282 0.000 1.008 146 L CB 0.596 42.754 42.059 0.164 0.000 1.442 146 L HN 0.363 nan 8.230 nan 0.000 0.584 147 F N -0.869 119.095 119.950 0.024 0.000 2.639 147 F HA 0.270 4.797 4.527 -0.001 0.000 0.300 147 F C 1.420 177.224 175.800 0.006 0.000 1.109 147 F CA -0.207 57.795 58.000 0.004 0.000 1.335 147 F CB 0.741 39.748 39.000 0.012 0.000 1.014 147 F HN 0.064 nan 8.300 nan 0.000 0.537 148 S N -0.507 115.301 115.700 0.181 0.000 3.313 148 S HA 0.010 4.479 4.470 -0.001 0.000 0.247 148 S C 1.694 176.329 174.600 0.057 0.000 1.058 148 S CA -0.275 57.981 58.200 0.093 0.000 0.794 148 S CB 0.091 63.344 63.200 0.088 0.000 0.842 148 S HN 0.180 nan 8.310 nan 0.000 0.526 149 R N 1.809 122.362 120.500 0.089 0.000 2.303 149 R HA 0.096 4.435 4.340 -0.001 0.000 0.225 149 R C 1.337 177.633 176.300 -0.007 0.000 1.114 149 R CA 1.209 57.333 56.100 0.040 0.000 1.007 149 R CB -0.527 29.820 30.300 0.078 0.000 0.861 149 R HN 0.319 nan 8.270 nan 0.000 0.471 150 I N -0.490 120.072 120.570 -0.014 0.000 2.628 150 I HA 0.016 4.185 4.170 -0.001 0.000 0.255 150 I C 1.698 177.714 176.117 -0.168 0.000 1.119 150 I CA 0.463 61.673 61.300 -0.150 0.000 1.448 150 I CB -1.140 36.684 38.000 -0.293 0.000 1.133 150 I HN 0.201 nan 8.210 nan 0.000 0.438 151 Q N 1.418 121.144 119.800 -0.124 0.000 2.576 151 Q HA -0.267 4.073 4.340 -0.001 0.000 0.496 151 Q C -0.370 175.574 176.000 -0.094 0.000 0.617 151 Q CA 2.584 58.325 55.803 -0.103 0.000 0.986 151 Q CB -0.319 28.389 28.738 -0.050 0.000 1.433 151 Q HN 0.594 nan 8.270 nan 0.000 0.999 152 D N -1.883 118.484 120.400 -0.054 0.000 2.419 152 D HA 0.477 5.116 4.640 -0.001 0.000 0.234 152 D C -0.398 175.890 176.300 -0.020 0.000 1.014 152 D CA -0.587 53.392 54.000 -0.035 0.000 0.919 152 D CB 1.072 41.856 40.800 -0.025 0.000 1.366 152 D HN 0.418 nan 8.370 nan 0.000 0.490 153 R N -0.414 120.084 120.500 -0.004 0.000 2.538 153 R HA 0.483 4.822 4.340 -0.001 0.000 0.372 153 R C 0.629 176.931 176.300 0.003 0.000 0.950 153 R CA 0.049 56.154 56.100 0.007 0.000 1.168 153 R CB 1.499 31.824 30.300 0.041 0.000 1.542 153 R HN 0.676 nan 8.270 nan 0.000 0.536 154 G N 1.233 110.032 108.800 -0.002 0.000 4.241 154 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.193 154 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.193 154 G C 0.138 175.033 174.900 -0.008 0.000 1.789 154 G CA 0.348 45.445 45.100 -0.006 0.000 1.025 154 G HN 0.346 nan 8.290 nan 0.000 0.346 155 D N -1.871 118.524 120.400 -0.008 0.000 3.206 155 D HA 0.450 5.089 4.640 -0.001 0.000 0.267 155 D C 1.168 177.460 176.300 -0.013 0.000 1.506 155 D CA 0.870 54.863 54.000 -0.012 0.000 1.173 155 D CB 0.218 41.009 40.800 -0.015 0.000 1.141 155 D HN 0.166 nan 8.370 nan 0.000 0.350 156 Q N -0.766 119.027 119.800 -0.013 0.000 1.849 156 Q HA 0.352 4.691 4.340 -0.001 0.000 0.187 156 Q C -1.007 174.992 176.000 -0.001 0.000 0.808 156 Q CA 0.030 55.826 55.803 -0.012 0.000 0.881 156 Q CB 1.167 29.887 28.738 -0.030 0.000 1.272 156 Q HN 0.421 nan 8.270 nan 0.000 0.378 157 A N 0.861 123.686 122.820 0.009 0.000 3.245 157 A HA 0.450 4.769 4.320 -0.001 0.000 0.282 157 A C -0.470 177.137 177.584 0.038 0.000 1.417 157 A CA -0.390 51.647 52.037 0.001 0.000 1.149 157 A CB -0.764 18.220 19.000 -0.027 0.000 1.155 157 A HN 0.249 nan 8.150 nan 0.000 0.602 158 F N 2.860 122.774 119.950 -0.060 0.000 2.444 158 F HA 0.439 4.965 4.527 -0.001 0.000 0.360 158 F C 0.886 176.656 175.800 -0.050 0.000 1.106 158 F CA 0.146 58.116 58.000 -0.049 0.000 1.170 158 F CB 0.722 39.695 39.000 -0.046 0.000 1.113 158 F HN 0.345 nan 8.300 nan 0.000 0.521 159 T N 1.343 115.488 114.554 -0.682 0.000 2.912 159 T HA 0.229 4.578 4.350 -0.001 0.000 0.280 159 T C 1.024 175.409 174.700 -0.526 0.000 0.989 159 T CA -0.381 61.452 62.100 -0.445 0.000 0.995 159 T CB 1.491 70.195 68.868 -0.273 0.000 1.077 159 T HN 0.833 nan 8.240 nan 0.000 0.531 160 E N 0.267 120.338 120.200 -0.215 0.000 2.070 160 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 160 E C 2.263 178.801 176.600 -0.103 0.000 1.004 160 E CA 1.087 57.453 56.400 -0.056 0.000 0.805 160 E CB -0.049 29.685 29.700 0.056 0.000 0.744 160 E HN 0.650 nan 8.360 nan 0.000 0.451 161 R N 0.003 120.399 120.500 -0.174 0.000 2.148 161 R HA -0.136 4.204 4.340 -0.001 0.000 0.227 161 R C 1.820 177.964 176.300 -0.261 0.000 1.103 161 R CA 1.445 57.419 56.100 -0.210 0.000 0.983 161 R CB 0.101 30.301 30.300 -0.166 0.000 0.874 161 R HN 0.159 nan 8.270 nan 0.000 0.451 162 E N -0.388 119.603 120.200 -0.349 0.000 2.285 162 E HA -0.046 4.303 4.350 -0.001 0.000 0.194 162 E C 1.671 178.173 176.600 -0.164 0.000 0.997 162 E CA 0.842 57.056 56.400 -0.310 0.000 0.845 162 E CB 0.065 29.507 29.700 -0.429 0.000 0.782 162 E HN 0.350 nan 8.360 nan 0.000 0.491 163 A N 0.819 123.543 122.820 -0.159 0.000 1.841 163 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 163 A C 2.277 179.864 177.584 0.005 0.000 1.199 163 A CA 2.095 54.224 52.037 0.154 0.000 0.621 163 A CB -1.158 18.025 19.000 0.305 0.000 0.835 163 A HN 0.315 nan 8.150 nan 0.000 0.445 164 S N -0.406 115.085 115.700 -0.349 0.000 2.465 164 S HA -0.204 4.265 4.470 -0.001 0.000 0.241 164 S C 1.662 176.019 174.600 -0.405 0.000 1.000 164 S CA 1.797 59.526 58.200 -0.785 0.000 0.964 164 S CB -0.415 61.860 63.200 -1.541 0.000 0.763 164 S HN 0.634 nan 8.310 nan 0.000 0.512 165 E N 0.413 120.471 120.200 -0.236 0.000 2.086 165 E HA 0.095 4.444 4.350 -0.001 0.000 0.190 165 E C 2.001 178.566 176.600 -0.059 0.000 0.975 165 E CA 1.166 57.485 56.400 -0.136 0.000 0.813 165 E CB -0.165 29.484 29.700 -0.085 0.000 0.768 165 E HN 0.561 nan 8.360 nan 0.000 0.457 166 I N 0.666 121.245 120.570 0.014 0.000 2.127 166 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 166 I C 2.370 178.511 176.117 0.039 0.000 1.075 166 I CA 0.844 62.188 61.300 0.073 0.000 1.334 166 I CB -0.218 37.893 38.000 0.186 0.000 1.040 166 I HN 0.211 nan 8.210 nan 0.000 0.405 167 M N 0.475 120.118 119.600 0.073 0.000 2.080 167 M HA -0.254 4.225 4.480 -0.001 0.000 0.260 167 M C 2.317 178.665 176.300 0.079 0.000 1.068 167 M CA 1.734 57.126 55.300 0.155 0.000 1.109 167 M CB -1.163 31.625 32.600 0.315 0.000 1.342 167 M HN 0.167 nan 8.290 nan 0.000 0.405 168 K N 0.146 120.495 120.400 -0.085 0.000 2.160 168 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 168 K C 2.121 178.624 176.600 -0.162 0.000 1.047 168 K CA 2.002 58.196 56.287 -0.155 0.000 0.930 168 K CB 0.029 32.415 32.500 -0.190 0.000 0.720 168 K HN 0.439 nan 8.250 nan 0.000 0.450 169 S N 0.362 115.949 115.700 -0.188 0.000 2.348 169 S HA -0.114 4.355 4.470 -0.001 0.000 0.219 169 S C 1.997 176.396 174.600 -0.335 0.000 1.033 169 S CA 1.003 58.956 58.200 -0.411 0.000 0.974 169 S CB -0.536 62.464 63.200 -0.334 0.000 0.868 169 S HN 0.299 nan 8.310 nan 0.000 0.459 170 I N 3.022 123.509 120.570 -0.139 0.000 2.151 170 I HA -0.103 4.066 4.170 -0.001 0.000 0.243 170 I C 2.949 179.048 176.117 -0.030 0.000 1.080 170 I CA 1.402 62.654 61.300 -0.081 0.000 1.339 170 I CB -1.224 36.752 38.000 -0.040 0.000 1.039 170 I HN 0.500 nan 8.210 nan 0.000 0.409 171 G N 0.160 109.008 108.800 0.080 0.000 2.553 171 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 171 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 171 G C 1.524 176.466 174.900 0.070 0.000 1.195 171 G CA 1.085 46.304 45.100 0.199 0.000 0.779 171 G HN 0.438 nan 8.290 nan 0.000 0.577 172 E N 0.393 120.577 120.200 -0.027 0.000 2.136 172 E HA -0.250 4.099 4.350 -0.001 0.000 0.202 172 E C 2.895 179.542 176.600 0.077 0.000 1.019 172 E CA 1.089 57.486 56.400 -0.004 0.000 0.819 172 E CB -0.224 29.410 29.700 -0.111 0.000 0.739 172 E HN 0.454 nan 8.360 nan 0.000 0.458 173 A N 1.072 123.916 122.820 0.041 0.000 1.872 173 A HA -0.143 4.176 4.320 -0.001 0.000 0.214 173 A C 2.075 179.700 177.584 0.068 0.000 1.187 173 A CA 0.889 52.981 52.037 0.092 0.000 0.614 173 A CB -0.319 18.715 19.000 0.057 0.000 0.826 173 A HN 0.105 nan 8.150 nan 0.000 0.442 174 I N 0.337 120.884 120.570 -0.038 0.000 2.194 174 I HA -0.285 3.885 4.170 -0.001 0.000 0.246 174 I C 2.555 178.546 176.117 -0.210 0.000 1.093 174 I CA 1.789 62.963 61.300 -0.209 0.000 1.355 174 I CB -1.603 36.255 38.000 -0.237 0.000 1.046 174 I HN 0.545 nan 8.210 nan 0.000 0.413 175 Q N 0.103 119.901 119.800 -0.004 0.000 1.948 175 Q HA -0.283 4.056 4.340 -0.001 0.000 0.205 175 Q C 2.498 178.567 176.000 0.115 0.000 0.992 175 Q CA 2.053 57.903 55.803 0.078 0.000 0.849 175 Q CB -0.459 28.350 28.738 0.119 0.000 0.918 175 Q HN 0.448 nan 8.270 nan 0.000 0.421 176 Y N 0.880 121.209 120.300 0.048 0.000 2.132 176 Y HA -0.323 4.226 4.550 -0.001 0.000 0.280 176 Y C 1.945 177.893 175.900 0.080 0.000 1.193 176 Y CA 1.927 60.066 58.100 0.066 0.000 1.157 176 Y CB -0.235 38.268 38.460 0.072 0.000 0.966 176 Y HN 0.193 nan 8.280 nan 0.000 0.511 177 L N -1.148 120.203 121.223 0.213 0.000 2.046 177 L HA -0.299 4.040 4.340 -0.001 0.000 0.208 177 L C 2.301 179.293 176.870 0.203 0.000 1.077 177 L CA 2.024 56.984 54.840 0.200 0.000 0.747 177 L CB -0.747 41.416 42.059 0.173 0.000 0.896 177 L HN 0.447 nan 8.230 nan 0.000 0.432 178 H N -1.404 117.707 119.070 0.068 0.000 2.436 178 H HA -0.089 4.466 4.556 -0.001 0.000 0.294 178 H C 2.441 177.760 175.328 -0.014 0.000 1.048 178 H CA 0.977 57.048 56.048 0.038 0.000 1.353 178 H CB 0.250 30.046 29.762 0.057 0.000 1.414 178 H HN 0.369 nan 8.280 nan 0.000 0.536 179 S N 1.376 117.116 115.700 0.066 0.000 2.500 179 S HA -0.093 4.376 4.470 -0.001 0.000 0.239 179 S C 1.498 176.023 174.600 -0.126 0.000 0.989 179 S CA 0.889 59.060 58.200 -0.049 0.000 0.951 179 S CB -0.670 62.472 63.200 -0.096 0.000 0.759 179 S HN 0.585 nan 8.310 nan 0.000 0.523 180 I N -2.668 117.826 120.570 -0.126 0.000 3.707 180 I HA 0.499 4.668 4.170 -0.001 0.000 0.330 180 I C -0.491 175.612 176.117 -0.023 0.000 1.572 180 I CA -0.836 60.391 61.300 -0.121 0.000 1.104 180 I CB -0.988 36.883 38.000 -0.215 0.000 1.240 180 I HN 0.014 nan 8.210 nan 0.000 0.475 181 N N 2.002 120.708 118.700 0.009 0.000 2.756 181 N HA -0.122 4.617 4.740 -0.001 0.000 0.248 181 N C -0.979 174.566 175.510 0.059 0.000 1.062 181 N CA 0.752 53.814 53.050 0.020 0.000 0.696 181 N CB -0.989 37.494 38.487 -0.007 0.000 0.946 181 N HN 0.575 nan 8.380 nan 0.000 0.548 182 I N -0.629 120.018 120.570 0.129 0.000 2.534 182 I HA 0.608 4.777 4.170 -0.001 0.000 0.288 182 I C -0.012 176.288 176.117 0.304 0.000 1.077 182 I CA -1.065 60.347 61.300 0.188 0.000 1.051 182 I CB 1.959 40.089 38.000 0.217 0.000 1.234 182 I HN 0.109 nan 8.210 nan 0.000 0.425 183 A N 4.409 127.362 122.820 0.223 0.000 2.290 183 A HA 0.315 4.634 4.320 -0.001 0.000 0.310 183 A C 0.693 178.410 177.584 0.222 0.000 1.202 183 A CA -0.334 51.860 52.037 0.263 0.000 0.837 183 A CB 0.390 19.477 19.000 0.146 0.000 1.139 183 A HN 0.914 nan 8.150 nan 0.000 0.509 184 H N 2.269 121.412 119.070 0.122 0.000 2.307 184 H HA -0.051 4.504 4.556 -0.001 0.000 0.303 184 H C 0.597 175.930 175.328 0.009 0.000 1.073 184 H CA 1.979 58.012 56.048 -0.025 0.000 1.338 184 H CB 0.095 29.766 29.762 -0.151 0.000 1.389 184 H HN 0.914 nan 8.280 nan 0.000 0.503 185 R N -0.538 120.092 120.500 0.217 0.000 3.954 185 R HA -0.169 4.170 4.340 -0.001 0.000 0.422 185 R C -0.144 176.226 176.300 0.116 0.000 1.091 185 R CA 1.093 57.276 56.100 0.139 0.000 1.168 185 R CB -1.586 28.779 30.300 0.109 0.000 1.752 185 R HN 0.358 nan 8.270 nan 0.000 0.547 186 D N -0.407 120.192 120.400 0.331 0.000 2.530 186 D HA 0.099 4.738 4.640 -0.001 0.000 0.253 186 D C -0.390 175.938 176.300 0.047 0.000 1.338 186 D CA -0.049 54.035 54.000 0.139 0.000 0.806 186 D CB 0.838 41.717 40.800 0.133 0.000 1.160 186 D HN 0.009 nan 8.370 nan 0.000 0.514 187 V N 2.873 122.749 119.914 -0.064 0.000 2.756 187 V HA -0.107 4.013 4.120 -0.001 0.000 0.274 187 V C 0.686 176.685 176.094 -0.158 0.000 0.959 187 V CA 0.982 63.128 62.300 -0.256 0.000 1.172 187 V CB -0.677 31.003 31.823 -0.239 0.000 0.878 187 V HN 0.042 nan 8.190 nan 0.000 0.459 188 K N 5.553 125.846 120.400 -0.177 0.000 2.378 188 K HA 0.477 4.796 4.320 -0.001 0.000 0.244 188 K C -2.019 174.428 176.600 -0.256 0.000 1.039 188 K CA -1.862 54.316 56.287 -0.181 0.000 0.863 188 K CB 1.588 34.006 32.500 -0.136 0.000 1.326 188 K HN 0.022 nan 8.250 nan 0.000 0.460 189 P HA -0.122 nan 4.420 nan 0.000 0.213 189 P C 0.324 177.461 177.300 -0.271 0.000 1.170 189 P CA 1.324 64.124 63.100 -0.500 0.000 0.893 189 P CB 0.175 31.224 31.700 -1.084 0.000 0.784 190 E N -0.524 119.552 120.200 -0.208 0.000 2.395 190 E HA -0.244 4.106 4.350 -0.001 0.000 0.214 190 E C 0.706 177.266 176.600 -0.067 0.000 1.076 190 E CA 1.860 58.203 56.400 -0.095 0.000 0.855 190 E CB -1.052 28.613 29.700 -0.058 0.000 0.745 190 E HN 0.483 nan 8.360 nan 0.000 0.485 191 N N -1.216 117.422 118.700 -0.103 0.000 2.159 191 N HA 0.180 4.919 4.740 -0.001 0.000 0.217 191 N C -0.679 174.762 175.510 -0.114 0.000 1.223 191 N CA -0.107 52.894 53.050 -0.083 0.000 0.896 191 N CB 0.782 39.221 38.487 -0.079 0.000 1.064 191 N HN -0.003 nan 8.380 nan 0.000 0.518 192 L N 1.912 123.050 121.223 -0.141 0.000 2.259 192 L HA 0.446 4.786 4.340 -0.001 0.000 0.288 192 L C -0.607 176.189 176.870 -0.124 0.000 1.051 192 L CA -0.357 54.395 54.840 -0.147 0.000 0.824 192 L CB 0.653 42.610 42.059 -0.169 0.000 1.206 192 L HN -0.051 nan 8.230 nan 0.000 0.429 193 L N 2.640 123.797 121.223 -0.110 0.000 2.334 193 L HA 0.505 4.844 4.340 -0.001 0.000 0.270 193 L C -0.866 175.935 176.870 -0.115 0.000 1.018 193 L CA -0.899 53.911 54.840 -0.050 0.000 0.811 193 L CB 1.672 43.736 42.059 0.009 0.000 1.271 193 L HN 0.300 nan 8.230 nan 0.000 0.443 194 Y N -0.467 119.856 120.300 0.039 0.000 2.361 194 Y HA 0.144 4.694 4.550 -0.001 0.000 0.332 194 Y C 1.508 177.428 175.900 0.033 0.000 1.101 194 Y CA -0.461 57.663 58.100 0.041 0.000 1.137 194 Y CB 1.942 40.427 38.460 0.041 0.000 1.207 194 Y HN 0.706 nan 8.280 nan 0.000 0.463 195 T N -1.888 112.809 114.554 0.239 0.000 2.821 195 T HA 0.043 4.392 4.350 -0.001 0.000 0.267 195 T C 0.294 175.051 174.700 0.095 0.000 1.046 195 T CA 1.092 63.267 62.100 0.125 0.000 1.139 195 T CB -0.254 68.672 68.868 0.098 0.000 0.871 195 T HN 0.558 nan 8.240 nan 0.000 0.454 196 S N -0.648 115.116 115.700 0.106 0.000 2.611 196 S HA 0.468 4.938 4.470 -0.001 0.000 0.270 196 S C -0.740 173.880 174.600 0.033 0.000 1.131 196 S CA -1.255 56.978 58.200 0.054 0.000 0.826 196 S CB 1.561 64.782 63.200 0.035 0.000 1.095 196 S HN 0.079 nan 8.310 nan 0.000 0.461 197 K N 0.466 120.872 120.400 0.009 0.000 2.551 197 K HA 0.168 4.487 4.320 -0.001 0.000 0.192 197 K C 0.431 177.008 176.600 -0.037 0.000 1.027 197 K CA 0.031 56.307 56.287 -0.019 0.000 1.059 197 K CB -0.091 32.404 32.500 -0.009 0.000 0.831 197 K HN 0.319 nan 8.250 nan 0.000 0.508 198 R N 0.615 121.100 120.500 -0.025 0.000 2.679 198 R HA 0.105 4.444 4.340 -0.001 0.000 0.269 198 R C -1.883 174.388 176.300 -0.049 0.000 1.076 198 R CA -1.795 54.289 56.100 -0.025 0.000 1.160 198 R CB -0.713 29.584 30.300 -0.005 0.000 1.054 198 R HN -0.094 nan 8.270 nan 0.000 0.507 199 P HA -0.108 nan 4.420 nan 0.000 0.202 199 P C 0.422 177.703 177.300 -0.031 0.000 1.171 199 P CA 0.983 64.055 63.100 -0.047 0.000 0.925 199 P CB -0.057 31.627 31.700 -0.028 0.000 0.760 200 N N 0.305 119.003 118.700 -0.003 0.000 2.659 200 N HA -0.105 4.634 4.740 -0.001 0.000 0.199 200 N C 0.551 176.098 175.510 0.062 0.000 1.116 200 N CA 0.666 53.731 53.050 0.026 0.000 0.940 200 N CB -0.818 37.681 38.487 0.020 0.000 0.962 200 N HN 0.207 nan 8.380 nan 0.000 0.451 201 A N 1.039 123.895 122.820 0.060 0.000 2.609 201 A HA 0.069 4.388 4.320 -0.001 0.000 0.232 201 A C 0.602 178.344 177.584 0.264 0.000 1.041 201 A CA 0.167 52.289 52.037 0.143 0.000 0.753 201 A CB -0.102 18.976 19.000 0.130 0.000 0.966 201 A HN 0.249 nan 8.150 nan 0.000 0.510 202 I N 1.722 122.418 120.570 0.210 0.000 2.472 202 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 202 I C 0.144 176.352 176.117 0.151 0.000 1.016 202 I CA -0.472 60.936 61.300 0.180 0.000 1.348 202 I CB 1.170 39.195 38.000 0.041 0.000 1.417 202 I HN 0.667 nan 8.210 nan 0.000 0.521 203 L N 7.012 128.253 121.223 0.030 0.000 2.325 203 L HA 0.548 4.887 4.340 -0.001 0.000 0.279 203 L C -0.743 176.102 176.870 -0.041 0.000 1.054 203 L CA 0.149 54.806 54.840 -0.304 0.000 0.804 203 L CB 0.690 42.406 42.059 -0.573 0.000 1.200 203 L HN 0.520 nan 8.230 nan 0.000 0.436 204 K N 4.077 124.421 120.400 -0.093 0.000 2.498 204 K HA 0.468 4.787 4.320 -0.001 0.000 0.254 204 K C -1.791 174.794 176.600 -0.024 0.000 0.933 204 K CA -0.913 55.376 56.287 0.002 0.000 0.806 204 K CB 2.328 34.841 32.500 0.021 0.000 1.301 204 K HN 0.562 nan 8.250 nan 0.000 0.432 205 L N 1.131 122.355 121.223 0.002 0.000 2.325 205 L HA 0.557 4.897 4.340 -0.001 0.000 0.279 205 L C -0.256 176.629 176.870 0.024 0.000 1.054 205 L CA 0.650 55.458 54.840 -0.052 0.000 0.804 205 L CB 1.776 43.755 42.059 -0.132 0.000 1.200 205 L HN 0.688 nan 8.230 nan 0.000 0.436 206 T N 1.763 116.311 114.554 -0.010 0.000 2.696 206 T HA 0.423 4.773 4.350 -0.001 0.000 0.291 206 T C -1.702 173.029 174.700 0.053 0.000 1.095 206 T CA -0.184 61.969 62.100 0.090 0.000 1.026 206 T CB 0.817 69.765 68.868 0.133 0.000 1.390 206 T HN 0.922 nan 8.240 nan 0.000 0.513 207 D N -0.163 120.314 120.400 0.128 0.000 7.113 207 D HA -0.170 4.470 4.640 -0.001 0.000 0.262 207 D C -0.629 175.556 176.300 -0.193 0.000 1.896 207 D CA 0.752 54.808 54.000 0.093 0.000 1.782 207 D CB -0.609 40.253 40.800 0.105 0.000 0.821 207 D HN 0.448 nan 8.370 nan 0.000 0.507 208 F N 1.183 121.065 119.950 -0.112 0.000 2.683 208 F HA 0.349 4.875 4.527 -0.001 0.000 0.306 208 F C 2.184 177.900 175.800 -0.140 0.000 1.102 208 F CA 0.156 58.026 58.000 -0.216 0.000 1.244 208 F CB 0.888 39.763 39.000 -0.207 0.000 1.029 208 F HN 0.433 nan 8.300 nan 0.000 0.545 209 G N -0.835 107.967 108.800 0.003 0.000 2.708 209 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.210 209 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.210 209 G C 0.748 175.378 174.900 -0.450 0.000 1.141 209 G CA 0.566 45.569 45.100 -0.162 0.000 0.788 209 G HN 0.320 nan 8.290 nan 0.000 0.531 210 F N 0.568 120.460 119.950 -0.097 0.000 2.764 210 F HA 0.566 5.092 4.527 -0.001 0.000 0.310 210 F C 1.114 176.855 175.800 -0.097 0.000 1.124 210 F CA -1.071 56.876 58.000 -0.087 0.000 1.252 210 F CB 0.578 39.529 39.000 -0.083 0.000 1.010 210 F HN 0.139 nan 8.300 nan 0.000 0.518 211 A N 0.785 123.619 122.820 0.022 0.000 2.293 211 A HA 0.751 5.070 4.320 -0.001 0.000 0.302 211 A C 0.071 177.705 177.584 0.083 0.000 1.119 211 A CA -0.212 51.858 52.037 0.056 0.000 0.823 211 A CB 0.878 19.975 19.000 0.161 0.000 1.097 211 A HN 0.267 nan 8.150 nan 0.000 0.491 212 K N 0.127 120.584 120.400 0.094 0.000 2.499 212 K HA 0.358 4.678 4.320 -0.001 0.000 0.277 212 K C -0.027 176.618 176.600 0.075 0.000 1.025 212 K CA -0.636 55.695 56.287 0.074 0.000 0.900 212 K CB 2.032 34.570 32.500 0.064 0.000 1.494 212 K HN 0.837 nan 8.250 nan 0.000 0.442 213 E N 0.084 120.315 120.200 0.050 0.000 2.275 213 E HA 0.094 4.443 4.350 -0.001 0.000 0.239 213 E C -0.869 175.742 176.600 0.019 0.000 0.897 213 E CA 0.729 57.153 56.400 0.040 0.000 1.044 213 E CB 0.456 30.173 29.700 0.029 0.000 1.416 213 E HN 0.758 nan 8.360 nan 0.000 0.513 214 T N -0.510 114.045 114.554 0.002 0.000 3.879 214 T HA -0.035 4.314 4.350 -0.001 0.000 0.364 214 T C -0.292 174.394 174.700 -0.023 0.000 0.743 214 T CA 0.084 62.171 62.100 -0.021 0.000 1.963 214 T CB -2.230 66.615 68.868 -0.039 0.000 1.779 214 T HN 0.895 nan 8.240 nan 0.000 0.877 231 A N -0.626 122.191 122.820 -0.006 0.000 2.586 231 A HA 0.751 5.071 4.320 -0.001 0.000 0.291 231 A C -2.800 174.778 177.584 -0.010 0.000 1.062 231 A CA -0.223 51.811 52.037 -0.005 0.000 0.666 231 A CB 0.587 19.585 19.000 -0.003 0.000 1.281 231 A HN 0.105 nan 8.150 nan 0.000 0.421 232 P HA -0.161 nan 4.420 nan 0.000 0.217 232 P C 0.780 178.065 177.300 -0.026 0.000 1.148 232 P CA 1.923 65.014 63.100 -0.016 0.000 0.828 232 P CB 0.302 31.996 31.700 -0.011 0.000 0.783 233 E N -0.906 119.279 120.200 -0.024 0.000 2.051 233 E HA -0.068 4.281 4.350 -0.001 0.000 0.189 233 E C 1.746 178.328 176.600 -0.030 0.000 0.979 233 E CA 0.757 57.137 56.400 -0.033 0.000 0.803 233 E CB -1.149 28.535 29.700 -0.026 0.000 0.761 233 E HN 0.037 nan 8.360 nan 0.000 0.451 234 V N 1.256 121.157 119.914 -0.021 0.000 3.330 234 V HA -0.074 4.045 4.120 -0.001 0.000 0.273 234 V C 0.331 176.413 176.094 -0.021 0.000 1.179 234 V CA 0.580 62.869 62.300 -0.019 0.000 1.174 234 V CB -1.749 30.066 31.823 -0.013 0.000 0.794 234 V HN 0.142 nan 8.190 nan 0.000 0.527 235 L N 0.290 121.498 121.223 -0.025 0.000 2.301 235 L HA 0.934 5.274 4.340 -0.001 0.000 0.278 235 L C 0.523 177.373 176.870 -0.032 0.000 1.022 235 L CA -0.114 54.710 54.840 -0.026 0.000 0.854 235 L CB 0.250 42.294 42.059 -0.024 0.000 1.226 235 L HN 0.156 nan 8.230 nan 0.000 0.429 236 G N 3.322 112.103 108.800 -0.031 0.000 2.916 236 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.533 236 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.533 236 G C -1.990 172.883 174.900 -0.046 0.000 1.516 236 G CA -0.231 44.848 45.100 -0.035 0.000 0.944 236 G HN 0.519 nan 8.290 nan 0.000 0.555 237 P HA 0.136 nan 4.420 nan 0.000 0.206 237 P C 0.588 177.829 177.300 -0.098 0.000 1.209 237 P CA 1.356 64.415 63.100 -0.069 0.000 0.923 237 P CB -0.043 31.622 31.700 -0.060 0.000 0.761 238 E N -1.907 118.235 120.200 -0.097 0.000 7.504 238 E HA -0.134 4.215 4.350 -0.001 0.000 0.337 238 E C -0.163 176.320 176.600 -0.195 0.000 0.701 238 E CA -0.199 56.130 56.400 -0.119 0.000 1.302 238 E CB -0.258 29.376 29.700 -0.110 0.000 0.927 238 E HN -0.126 nan 8.360 nan 0.000 0.263 239 K N 2.334 122.637 120.400 -0.162 0.000 2.991 239 K HA 0.057 4.376 4.320 -0.001 0.000 0.338 239 K C 0.808 177.216 176.600 -0.319 0.000 1.038 239 K CA 1.010 57.180 56.287 -0.196 0.000 1.099 239 K CB -0.181 32.291 32.500 -0.048 0.000 1.090 239 K HN 0.627 nan 8.250 nan 0.000 0.449 240 Y N -0.045 120.241 120.300 -0.024 0.000 2.430 240 Y HA -0.038 4.511 4.550 -0.001 0.000 0.254 240 Y C 1.629 177.509 175.900 -0.032 0.000 1.088 240 Y CA 0.021 58.104 58.100 -0.029 0.000 1.267 240 Y CB 0.316 38.760 38.460 -0.027 0.000 1.204 240 Y HN 0.556 nan 8.280 nan 0.000 0.515 241 D N 0.964 121.426 120.400 0.104 0.000 2.220 241 D HA -0.293 4.346 4.640 -0.001 0.000 0.198 241 D C 1.627 177.948 176.300 0.035 0.000 1.001 241 D CA 1.357 55.395 54.000 0.064 0.000 0.875 241 D CB -0.385 40.446 40.800 0.052 0.000 0.921 241 D HN 0.216 nan 8.370 nan 0.000 0.454 242 K N 0.441 120.820 120.400 -0.036 0.000 2.280 242 K HA -0.087 4.232 4.320 -0.001 0.000 0.202 242 K C 1.744 178.293 176.600 -0.085 0.000 1.047 242 K CA 1.237 57.407 56.287 -0.196 0.000 0.942 242 K CB -0.007 32.269 32.500 -0.372 0.000 0.739 242 K HN 0.257 nan 8.250 nan 0.000 0.457 243 S N -0.920 114.797 115.700 0.028 0.000 2.593 243 S HA -0.068 4.401 4.470 -0.001 0.000 0.217 243 S C 2.054 176.725 174.600 0.118 0.000 0.966 243 S CA 0.284 58.535 58.200 0.085 0.000 0.914 243 S CB -0.394 62.862 63.200 0.093 0.000 0.776 243 S HN 0.523 nan 8.310 nan 0.000 0.523 244 C N 1.045 120.410 119.300 0.108 0.000 2.485 244 C HA 0.114 4.573 4.460 -0.001 0.000 0.278 244 C C 2.086 177.166 174.990 0.150 0.000 1.356 244 C CA 0.624 59.708 59.018 0.110 0.000 1.747 244 C CB -1.059 26.714 27.740 0.055 0.000 2.001 244 C HN 0.437 nan 8.230 nan 0.000 0.501 245 D N 1.027 121.523 120.400 0.159 0.000 2.149 245 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 245 D C 1.996 178.342 176.300 0.078 0.000 0.990 245 D CA 1.575 55.652 54.000 0.128 0.000 0.839 245 D CB -0.461 40.443 40.800 0.174 0.000 0.948 245 D HN 0.479 nan 8.370 nan 0.000 0.460 246 M N -0.347 119.316 119.600 0.106 0.000 2.213 246 M HA -0.093 4.386 4.480 -0.001 0.000 0.263 246 M C 1.854 178.162 176.300 0.013 0.000 1.062 246 M CA 0.976 56.286 55.300 0.016 0.000 1.105 246 M CB -0.191 32.439 32.600 0.050 0.000 1.385 246 M HN 0.229 nan 8.290 nan 0.000 0.417 247 W N 0.259 121.525 121.300 -0.056 0.000 2.332 247 W HA -0.253 4.406 4.660 -0.001 0.000 0.321 247 W C 2.067 178.547 176.519 -0.066 0.000 1.219 247 W CA 2.110 59.419 57.345 -0.059 0.000 1.277 247 W CB -0.781 28.648 29.460 -0.051 0.000 1.161 247 W HN 0.221 nan 8.180 nan 0.000 0.476 248 S N 1.616 117.362 115.700 0.078 0.000 2.372 248 S HA -0.284 4.185 4.470 -0.001 0.000 0.227 248 S C 1.712 176.222 174.600 -0.150 0.000 1.044 248 S CA 1.829 60.008 58.200 -0.034 0.000 1.050 248 S CB -1.146 62.056 63.200 0.003 0.000 0.901 248 S HN 0.191 nan 8.310 nan 0.000 0.447 249 L N 1.654 122.779 121.223 -0.163 0.000 2.263 249 L HA -0.091 4.248 4.340 -0.001 0.000 0.216 249 L C 2.350 179.071 176.870 -0.249 0.000 1.111 249 L CA 1.602 56.307 54.840 -0.225 0.000 0.773 249 L CB -1.068 40.783 42.059 -0.346 0.000 0.906 249 L HN 0.454 nan 8.230 nan 0.000 0.439 250 G N -2.337 106.270 108.800 -0.321 0.000 2.441 250 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.212 250 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.212 250 G C 1.557 176.282 174.900 -0.292 0.000 1.164 250 G CA 0.559 45.454 45.100 -0.342 0.000 0.811 250 G HN 0.195 nan 8.290 nan 0.000 0.535 251 V N 1.372 121.065 119.914 -0.369 0.000 2.332 251 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 251 V C 2.738 178.826 176.094 -0.009 0.000 1.055 251 V CA 1.398 63.564 62.300 -0.222 0.000 1.038 251 V CB -0.354 31.370 31.823 -0.165 0.000 0.651 251 V HN 0.361 nan 8.190 nan 0.000 0.450 252 I N -1.257 119.307 120.570 -0.011 0.000 2.163 252 I HA -0.268 3.901 4.170 -0.001 0.000 0.240 252 I C 2.624 178.814 176.117 0.121 0.000 1.081 252 I CA 1.527 62.873 61.300 0.077 0.000 1.353 252 I CB -0.392 37.618 38.000 0.016 0.000 1.054 252 I HN 0.274 nan 8.210 nan 0.000 0.407 253 M N -0.117 119.533 119.600 0.082 0.000 2.124 253 M HA -0.334 4.145 4.480 -0.001 0.000 0.253 253 M C 2.477 178.866 176.300 0.147 0.000 1.077 253 M CA 2.314 57.689 55.300 0.126 0.000 1.085 253 M CB -0.814 31.826 32.600 0.067 0.000 1.320 253 M HN 0.267 nan 8.290 nan 0.000 0.404 254 Y N 0.553 120.852 120.300 -0.001 0.000 2.133 254 Y HA -0.199 4.350 4.550 -0.001 0.000 0.287 254 Y C 2.110 178.016 175.900 0.009 0.000 1.134 254 Y CA 2.072 60.204 58.100 0.053 0.000 1.133 254 Y CB -0.317 38.055 38.460 -0.145 0.000 0.987 254 Y HN 0.180 nan 8.280 nan 0.000 0.502 255 I N -0.268 120.406 120.570 0.173 0.000 2.226 255 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 255 I C 2.106 178.159 176.117 -0.107 0.000 1.100 255 I CA 1.102 62.418 61.300 0.025 0.000 1.374 255 I CB -0.535 37.596 38.000 0.219 0.000 1.057 255 I HN 0.242 nan 8.210 nan 0.000 0.413 256 L N 0.337 121.571 121.223 0.019 0.000 2.642 256 L HA -0.060 4.279 4.340 -0.001 0.000 0.236 256 L C 1.594 178.475 176.870 0.017 0.000 1.169 256 L CA 1.660 56.514 54.840 0.023 0.000 0.851 256 L CB -0.215 41.941 42.059 0.163 0.000 0.968 256 L HN 0.220 nan 8.230 nan 0.000 0.453 257 L N -2.550 118.574 121.223 -0.165 0.000 2.902 257 L HA 0.086 4.425 4.340 -0.001 0.000 0.254 257 L C 1.777 178.239 176.870 -0.680 0.000 1.115 257 L CA 0.464 55.112 54.840 -0.321 0.000 0.947 257 L CB 0.334 42.182 42.059 -0.352 0.000 1.369 257 L HN 0.461 nan 8.230 nan 0.000 0.538 258 C N -3.485 115.355 119.300 -0.766 0.000 2.544 258 C HA 0.730 5.189 4.460 -0.001 0.000 0.475 258 C C 1.536 176.325 174.990 -0.334 0.000 1.360 258 C CA 0.394 58.937 59.018 -0.792 0.000 2.555 258 C CB 0.720 27.670 27.740 -1.318 0.000 3.012 258 C HN 0.493 nan 8.230 nan 0.000 0.552 259 G N 0.086 108.676 108.800 -0.351 0.000 2.234 259 G HA2 0.110 4.069 3.960 -0.001 0.000 0.153 259 G HA3 0.110 4.069 3.960 -0.001 0.000 0.153 259 G C -0.336 174.602 174.900 0.065 0.000 1.013 259 G CA 0.315 45.345 45.100 -0.117 0.000 0.712 259 G HN 1.375 nan 8.290 nan 0.000 0.491 260 Y N -2.519 117.805 120.300 0.040 0.000 2.689 260 Y HA 0.786 5.335 4.550 -0.001 0.000 0.333 260 Y C -3.052 173.083 175.900 0.392 0.000 1.208 260 Y CA -2.930 55.295 58.100 0.208 0.000 1.055 260 Y CB 0.276 38.897 38.460 0.268 0.000 1.304 260 Y HN 0.033 nan 8.280 nan 0.000 0.455 261 P HA 0.209 nan 4.420 nan 0.000 0.272 261 P C -2.245 175.001 177.300 -0.089 0.000 1.230 261 P CA -1.423 61.833 63.100 0.261 0.000 0.788 261 P CB 0.708 32.587 31.700 0.298 0.000 0.949 262 P HA 0.070 nan 4.420 nan 0.000 0.227 262 P C -0.442 176.054 177.300 -1.340 0.000 1.161 262 P CA 1.021 63.184 63.100 -1.562 0.000 0.788 262 P CB 0.176 30.500 31.700 -2.294 0.000 0.822 263 F N -0.334 119.313 119.950 -0.504 0.000 2.499 263 F HA 0.402 4.928 4.527 -0.001 0.000 0.333 263 F C 0.558 176.201 175.800 -0.261 0.000 1.138 263 F CA -1.025 56.754 58.000 -0.368 0.000 0.945 263 F CB 1.195 40.125 39.000 -0.118 0.000 1.181 263 F HN -0.102 nan 8.300 nan 0.000 0.435 264 Y N -0.557 119.862 120.300 0.199 0.000 2.966 264 Y HA 0.764 5.313 4.550 -0.001 0.000 0.235 264 Y C -0.211 175.753 175.900 0.107 0.000 2.373 264 Y CA -1.077 57.108 58.100 0.142 0.000 0.920 264 Y CB 0.292 38.823 38.460 0.118 0.000 1.791 264 Y HN 0.218 nan 8.280 nan 0.000 0.441 275 M N 0.625 120.240 119.600 0.024 0.000 2.175 275 M HA 0.087 4.567 4.480 -0.001 0.000 0.264 275 M C 2.350 178.638 176.300 -0.020 0.000 1.063 275 M CA 1.400 56.723 55.300 0.038 0.000 1.119 275 M CB -0.274 32.361 32.600 0.059 0.000 1.377 275 M HN 0.227 nan 8.290 nan 0.000 0.415 276 K N -0.637 119.732 120.400 -0.051 0.000 2.044 276 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 276 K C 1.766 178.288 176.600 -0.130 0.000 1.049 276 K CA 2.247 58.470 56.287 -0.107 0.000 0.927 276 K CB -0.490 31.956 32.500 -0.090 0.000 0.713 276 K HN 0.358 nan 8.250 nan 0.000 0.443 277 T N 0.623 115.130 114.554 -0.079 0.000 2.684 277 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 277 T C 1.823 176.479 174.700 -0.073 0.000 1.036 277 T CA 1.242 63.300 62.100 -0.070 0.000 1.148 277 T CB -0.175 68.671 68.868 -0.036 0.000 0.863 277 T HN 0.228 nan 8.240 nan 0.000 0.436 278 R N 0.298 120.777 120.500 -0.035 0.000 2.096 278 R HA -0.053 4.286 4.340 -0.001 0.000 0.240 278 R C 2.482 178.724 176.300 -0.097 0.000 1.139 278 R CA 1.439 57.557 56.100 0.030 0.000 0.952 278 R CB -0.536 29.872 30.300 0.179 0.000 0.854 278 R HN 0.441 nan 8.270 nan 0.000 0.436 279 I N -0.303 120.010 120.570 -0.428 0.000 2.179 279 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 279 I C 2.578 178.438 176.117 -0.429 0.000 1.088 279 I CA 1.248 62.055 61.300 -0.822 0.000 1.357 279 I CB -0.339 37.166 38.000 -0.826 0.000 1.051 279 I HN 0.137 nan 8.210 nan 0.000 0.409 280 R N 0.449 120.771 120.500 -0.297 0.000 2.148 280 R HA -0.106 4.233 4.340 -0.001 0.000 0.227 280 R C 2.231 178.445 176.300 -0.145 0.000 1.103 280 R CA 1.213 57.176 56.100 -0.227 0.000 0.983 280 R CB 0.115 30.308 30.300 -0.178 0.000 0.874 280 R HN 0.214 nan 8.270 nan 0.000 0.451 281 M N -1.642 117.900 119.600 -0.097 0.000 2.325 281 M HA 0.242 4.722 4.480 -0.001 0.000 0.265 281 M C 1.040 177.342 176.300 0.002 0.000 1.094 281 M CA 1.343 56.617 55.300 -0.044 0.000 1.161 281 M CB -0.086 32.496 32.600 -0.030 0.000 1.358 281 M HN 0.351 nan 8.290 nan 0.000 0.446 282 G N 1.489 110.328 108.800 0.065 0.000 2.309 282 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.183 282 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.183 282 G C 0.105 175.065 174.900 0.100 0.000 1.063 282 G CA -0.262 44.971 45.100 0.221 0.000 0.768 282 G HN 0.485 nan 8.290 nan 0.000 0.490 283 Q N -0.225 119.696 119.800 0.203 0.000 2.297 283 Q HA 0.265 4.605 4.340 -0.001 0.000 0.265 283 Q C 0.967 176.947 176.000 -0.034 0.000 0.904 283 Q CA -0.527 55.294 55.803 0.031 0.000 0.969 283 Q CB -0.045 28.721 28.738 0.047 0.000 1.115 283 Q HN 0.851 nan 8.270 nan 0.000 0.433 284 Y N -0.512 119.713 120.300 -0.125 0.000 2.258 284 Y HA 0.275 4.824 4.550 -0.001 0.000 0.345 284 Y C 0.347 175.945 175.900 -0.504 0.000 1.303 284 Y CA -0.678 57.042 58.100 -0.633 0.000 1.537 284 Y CB 0.477 38.297 38.460 -1.068 0.000 1.383 284 Y HN 0.126 nan 8.280 nan 0.000 0.606 285 E N -0.649 119.259 120.200 -0.486 0.000 2.429 285 E HA 0.428 4.778 4.350 -0.001 0.000 0.277 285 E C -2.180 174.005 176.600 -0.691 0.000 1.130 285 E CA -0.983 55.132 56.400 -0.476 0.000 0.875 285 E CB 0.554 30.156 29.700 -0.163 0.000 1.443 285 E HN 0.445 nan 8.360 nan 0.000 0.444 286 F N 0.865 120.682 119.950 -0.221 0.000 2.550 286 F HA 0.406 4.932 4.527 -0.001 0.000 0.348 286 F C -2.234 173.526 175.800 -0.066 0.000 1.219 286 F CA -1.795 55.870 58.000 -0.559 0.000 1.203 286 F CB 0.811 39.344 39.000 -0.778 0.000 1.436 286 F HN 0.173 nan 8.300 nan 0.000 0.541 287 P HA 0.066 nan 4.420 nan 0.000 0.274 287 P C -0.376 177.112 177.300 0.313 0.000 1.264 287 P CA -0.148 63.123 63.100 0.285 0.000 0.795 287 P CB 0.963 32.818 31.700 0.257 0.000 1.064 288 N N -0.251 118.553 118.700 0.173 0.000 2.443 288 N HA 0.330 5.069 4.740 -0.001 0.000 0.293 288 N C -2.008 173.518 175.510 0.027 0.000 1.159 288 N CA -1.658 51.454 53.050 0.104 0.000 0.904 288 N CB 0.190 38.720 38.487 0.072 0.000 1.214 288 N HN 0.258 nan 8.380 nan 0.000 0.513 289 P HA 0.297 nan 4.420 nan 0.000 0.249 289 P C 0.028 177.192 177.300 -0.227 0.000 1.583 289 P CA 0.139 63.208 63.100 -0.052 0.000 0.988 289 P CB 0.441 32.128 31.700 -0.022 0.000 1.530 290 E N -1.049 118.974 120.200 -0.296 0.000 2.150 290 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 290 E C 0.589 176.970 176.600 -0.365 0.000 0.985 290 E CA 1.341 57.405 56.400 -0.560 0.000 0.814 290 E CB -0.326 29.197 29.700 -0.296 0.000 0.752 290 E HN 0.418 nan 8.360 nan 0.000 0.466 291 W N -0.581 120.694 121.300 -0.042 0.000 3.220 291 W HA 0.235 4.894 4.660 -0.001 0.000 0.328 291 W C 1.931 178.451 176.519 0.001 0.000 1.205 291 W CA -0.151 57.198 57.345 0.007 0.000 1.773 291 W CB 0.410 29.926 29.460 0.094 0.000 1.086 291 W HN -0.094 nan 8.180 nan 0.000 0.622 292 S N 0.459 116.260 115.700 0.167 0.000 2.368 292 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 292 S C 1.246 175.901 174.600 0.092 0.000 1.030 292 S CA 1.238 59.507 58.200 0.115 0.000 0.999 292 S CB -0.159 63.088 63.200 0.078 0.000 0.844 292 S HN 0.162 nan 8.310 nan 0.000 0.459 293 E N 1.367 121.620 120.200 0.089 0.000 2.335 293 E HA 0.174 4.523 4.350 -0.001 0.000 0.191 293 E C -0.733 175.902 176.600 0.059 0.000 1.077 293 E CA -0.000 56.442 56.400 0.070 0.000 1.010 293 E CB 0.137 29.882 29.700 0.075 0.000 1.141 293 E HN 0.236 nan 8.360 nan 0.000 0.452 294 V N 1.517 121.476 119.914 0.075 0.000 2.370 294 V HA 0.201 4.320 4.120 -0.001 0.000 0.283 294 V C 0.679 176.794 176.094 0.035 0.000 1.023 294 V CA -1.158 61.183 62.300 0.068 0.000 0.857 294 V CB 1.327 33.233 31.823 0.138 0.000 0.985 294 V HN 0.168 nan 8.190 nan 0.000 0.443 295 S N 2.269 117.975 115.700 0.010 0.000 2.563 295 S HA 0.042 4.511 4.470 -0.001 0.000 0.284 295 S C 1.055 175.617 174.600 -0.063 0.000 1.331 295 S CA 0.233 58.426 58.200 -0.012 0.000 1.047 295 S CB 1.050 64.259 63.200 0.016 0.000 0.859 295 S HN 0.806 nan 8.310 nan 0.000 0.514 296 E N 1.518 121.682 120.200 -0.060 0.000 2.097 296 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 296 E C 2.081 178.617 176.600 -0.106 0.000 1.000 296 E CA 2.144 58.487 56.400 -0.095 0.000 0.804 296 E CB -0.399 29.262 29.700 -0.065 0.000 0.740 296 E HN 0.942 nan 8.360 nan 0.000 0.454 297 E N -0.277 119.886 120.200 -0.062 0.000 2.097 297 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 297 E C 1.952 178.474 176.600 -0.130 0.000 1.000 297 E CA 1.924 58.310 56.400 -0.023 0.000 0.804 297 E CB -0.307 29.438 29.700 0.075 0.000 0.740 297 E HN 0.228 nan 8.360 nan 0.000 0.454 298 V N 1.501 121.232 119.914 -0.304 0.000 2.379 298 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 298 V C 2.461 178.366 176.094 -0.315 0.000 1.044 298 V CA 1.989 63.962 62.300 -0.544 0.000 1.036 298 V CB -0.578 30.754 31.823 -0.818 0.000 0.664 298 V HN 0.210 nan 8.190 nan 0.000 0.453 299 K N -0.396 119.851 120.400 -0.255 0.000 2.032 299 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 299 K C 2.206 178.672 176.600 -0.225 0.000 1.048 299 K CA 1.862 57.941 56.287 -0.346 0.000 0.927 299 K CB -0.352 31.772 32.500 -0.627 0.000 0.712 299 K HN 0.283 nan 8.250 nan 0.000 0.441 300 M N 1.133 120.635 119.600 -0.163 0.000 2.149 300 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 300 M C 1.891 178.182 176.300 -0.014 0.000 1.064 300 M CA 1.258 56.524 55.300 -0.057 0.000 1.102 300 M CB -0.262 32.327 32.600 -0.018 0.000 1.369 300 M HN 0.105 nan 8.290 nan 0.000 0.408 301 L N -0.688 120.499 121.223 -0.060 0.000 2.217 301 L HA 0.031 4.370 4.340 -0.001 0.000 0.211 301 L C 1.898 178.729 176.870 -0.066 0.000 1.107 301 L CA 1.592 56.400 54.840 -0.054 0.000 0.783 301 L CB -0.425 41.478 42.059 -0.259 0.000 0.919 301 L HN 0.356 nan 8.230 nan 0.000 0.442 302 I N -1.217 119.295 120.570 -0.097 0.000 2.584 302 I HA -0.145 4.024 4.170 -0.001 0.000 0.255 302 I C 2.432 178.467 176.117 -0.137 0.000 1.145 302 I CA 0.453 61.678 61.300 -0.124 0.000 1.462 302 I CB -0.210 37.743 38.000 -0.077 0.000 1.102 302 I HN 0.169 nan 8.210 nan 0.000 0.433 303 R N 0.812 121.310 120.500 -0.002 0.000 2.091 303 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 303 R C 1.388 177.743 176.300 0.091 0.000 1.136 303 R CA 1.286 57.460 56.100 0.124 0.000 0.959 303 R CB -0.408 29.990 30.300 0.163 0.000 0.856 303 R HN 0.418 nan 8.270 nan 0.000 0.437 304 N N 0.310 119.042 118.700 0.053 0.000 2.383 304 N HA 0.030 4.769 4.740 -0.001 0.000 0.192 304 N C 1.183 176.715 175.510 0.038 0.000 1.141 304 N CA 0.447 53.538 53.050 0.068 0.000 0.851 304 N CB 0.559 39.098 38.487 0.086 0.000 0.976 304 N HN 0.262 nan 8.380 nan 0.000 0.465 305 L N -0.349 120.849 121.223 -0.041 0.000 2.577 305 L HA 0.254 4.593 4.340 -0.001 0.000 0.225 305 L C 0.497 177.270 176.870 -0.162 0.000 1.053 305 L CA 0.325 55.100 54.840 -0.107 0.000 0.866 305 L CB 0.404 42.330 42.059 -0.221 0.000 1.132 305 L HN -0.014 nan 8.230 nan 0.000 0.486 306 L N 1.817 122.867 121.223 -0.288 0.000 2.512 306 L HA 0.248 4.587 4.340 -0.001 0.000 0.247 306 L C -0.365 176.660 176.870 0.259 0.000 1.204 306 L CA 0.019 54.625 54.840 -0.389 0.000 1.153 306 L CB -0.137 41.384 42.059 -0.898 0.000 1.415 306 L HN -0.007 nan 8.230 nan 0.000 0.406 307 K N 0.595 121.237 120.400 0.404 0.000 2.274 307 K HA 0.267 4.587 4.320 -0.001 0.000 0.262 307 K C 1.130 177.963 176.600 0.390 0.000 0.961 307 K CA -0.258 56.237 56.287 0.346 0.000 0.833 307 K CB 2.282 34.904 32.500 0.202 0.000 1.102 307 K HN 0.316 nan 8.250 nan 0.000 0.436 308 T N -1.449 113.255 114.554 0.250 0.000 2.946 308 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 308 T C 0.693 175.358 174.700 -0.058 0.000 1.104 308 T CA 0.880 62.984 62.100 0.007 0.000 1.114 308 T CB 0.010 68.858 68.868 -0.033 0.000 0.867 308 T HN 0.302 nan 8.240 nan 0.000 0.513 309 E N 2.612 122.821 120.200 0.016 0.000 2.081 309 E HA 0.281 4.630 4.350 -0.001 0.000 0.281 309 E C -1.606 174.991 176.600 -0.004 0.000 0.986 309 E CA -3.287 53.099 56.400 -0.024 0.000 0.796 309 E CB 1.446 31.141 29.700 -0.008 0.000 1.085 309 E HN 0.041 nan 8.360 nan 0.000 0.398 310 P HA -0.207 nan 4.420 nan 0.000 0.217 310 P C 0.660 177.975 177.300 0.025 0.000 1.148 310 P CA 1.590 64.674 63.100 -0.026 0.000 0.834 310 P CB 0.123 31.753 31.700 -0.116 0.000 0.783 311 T N -3.474 111.082 114.554 0.003 0.000 3.067 311 T HA 0.049 4.398 4.350 -0.001 0.000 0.257 311 T C 1.807 176.540 174.700 0.055 0.000 1.105 311 T CA 0.374 62.502 62.100 0.047 0.000 1.104 311 T CB -0.508 68.382 68.868 0.036 0.000 0.925 311 T HN 0.207 nan 8.240 nan 0.000 0.498 312 Q N 0.389 120.220 119.800 0.051 0.000 2.451 312 Q HA 0.184 4.523 4.340 -0.001 0.000 0.206 312 Q C 0.885 176.935 176.000 0.083 0.000 0.947 312 Q CA 0.099 55.941 55.803 0.064 0.000 0.937 312 Q CB 0.203 28.980 28.738 0.065 0.000 1.025 312 Q HN 0.492 nan 8.270 nan 0.000 0.511 313 R N 0.742 121.297 120.500 0.092 0.000 2.726 313 R HA 0.198 4.537 4.340 -0.001 0.000 0.272 313 R C 0.290 176.644 176.300 0.091 0.000 1.097 313 R CA -0.032 56.128 56.100 0.099 0.000 1.198 313 R CB 0.409 30.776 30.300 0.112 0.000 1.114 313 R HN 0.101 nan 8.270 nan 0.000 0.550 314 M N -1.139 118.515 119.600 0.090 0.000 2.444 314 M HA 0.386 4.865 4.480 -0.001 0.000 0.319 314 M C -0.052 176.316 176.300 0.113 0.000 1.183 314 M CA -0.741 54.624 55.300 0.108 0.000 1.032 314 M CB 1.689 34.372 32.600 0.138 0.000 1.569 314 M HN 0.562 nan 8.290 nan 0.000 0.468 315 T N -0.654 113.976 114.554 0.128 0.000 2.828 315 T HA 0.312 4.662 4.350 -0.001 0.000 0.290 315 T C 1.077 175.894 174.700 0.195 0.000 1.019 315 T CA -0.692 61.494 62.100 0.142 0.000 1.031 315 T CB 0.449 69.389 68.868 0.120 0.000 1.001 315 T HN 0.614 nan 8.240 nan 0.000 0.531 316 I N 1.027 121.733 120.570 0.227 0.000 2.151 316 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 316 I C 2.783 179.057 176.117 0.262 0.000 1.080 316 I CA 1.610 63.073 61.300 0.271 0.000 1.339 316 I CB -2.029 36.124 38.000 0.254 0.000 1.039 316 I HN 0.768 nan 8.210 nan 0.000 0.409 317 T N 0.221 114.888 114.554 0.188 0.000 2.652 317 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 317 T C 1.807 176.599 174.700 0.154 0.000 1.039 317 T CA 1.877 64.062 62.100 0.143 0.000 1.153 317 T CB -0.414 68.517 68.868 0.106 0.000 0.863 317 T HN 0.432 nan 8.240 nan 0.000 0.428 318 E N 0.222 120.524 120.200 0.169 0.000 2.035 318 E HA -0.185 4.164 4.350 -0.001 0.000 0.204 318 E C 1.810 178.560 176.600 0.249 0.000 1.025 318 E CA 1.574 58.082 56.400 0.180 0.000 0.835 318 E CB -0.388 29.418 29.700 0.176 0.000 0.764 318 E HN 0.388 nan 8.360 nan 0.000 0.457 319 F N 1.172 121.200 119.950 0.129 0.000 2.032 319 F HA -0.309 4.217 4.527 -0.001 0.000 0.297 319 F C 2.156 178.040 175.800 0.141 0.000 1.125 319 F CA 1.683 59.767 58.000 0.139 0.000 1.202 319 F CB -0.307 38.752 39.000 0.098 0.000 0.958 319 F HN 0.028 nan 8.300 nan 0.000 0.491 320 M N 0.136 119.709 119.600 -0.046 0.000 2.530 320 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 320 M C 0.764 177.021 176.300 -0.072 0.000 1.067 320 M CA 1.231 56.442 55.300 -0.147 0.000 1.071 320 M CB -1.220 31.379 32.600 -0.001 0.000 1.405 320 M HN 0.282 nan 8.290 nan 0.000 0.478 321 N N -1.190 117.517 118.700 0.011 0.000 2.187 321 N HA 0.013 4.752 4.740 -0.001 0.000 0.212 321 N C 0.178 175.723 175.510 0.058 0.000 1.152 321 N CA 0.018 53.086 53.050 0.030 0.000 0.872 321 N CB 0.090 38.601 38.487 0.040 0.000 1.025 321 N HN 0.330 nan 8.380 nan 0.000 0.514 322 H N 3.118 122.182 119.070 -0.010 0.000 2.815 322 H HA 0.074 4.629 4.556 -0.001 0.000 0.350 322 H C -1.398 173.951 175.328 0.035 0.000 1.080 322 H CA -0.757 55.315 56.048 0.040 0.000 1.433 322 H CB 1.527 31.341 29.762 0.087 0.000 1.432 322 H HN -0.012 nan 8.280 nan 0.000 0.592 323 P HA -0.138 nan 4.420 nan 0.000 0.225 323 P C 1.484 178.954 177.300 0.284 0.000 1.148 323 P CA 0.854 64.033 63.100 0.131 0.000 0.779 323 P CB -0.021 31.697 31.700 0.029 0.000 0.780 324 W N 1.104 122.632 121.300 0.381 0.000 2.441 324 W HA -0.042 4.617 4.660 -0.002 0.000 0.302 324 W C 2.039 178.554 176.519 -0.006 0.000 1.191 324 W CA 0.961 58.383 57.345 0.129 0.000 1.327 324 W CB -0.490 28.973 29.460 0.006 0.000 1.128 324 W HN -0.291 nan 8.180 nan 0.000 0.522 325 I N 0.173 120.760 120.570 0.028 0.000 2.353 325 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 325 I C 2.234 178.213 176.117 -0.229 0.000 1.119 325 I CA 1.410 62.556 61.300 -0.257 0.000 1.417 325 I CB -1.371 36.393 38.000 -0.394 0.000 1.078 325 I HN 0.116 nan 8.210 nan 0.000 0.421 326 M N 0.309 119.842 119.600 -0.112 0.000 2.156 326 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 326 M C 0.607 176.846 176.300 -0.102 0.000 1.067 326 M CA 1.122 56.366 55.300 -0.093 0.000 1.131 326 M CB -0.099 32.476 32.600 -0.040 0.000 1.368 326 M HN 0.180 nan 8.290 nan 0.000 0.416 327 Q N 0.706 120.447 119.800 -0.099 0.000 3.184 327 Q HA 0.163 4.503 4.340 -0.001 0.000 0.288 327 Q C 0.887 176.766 176.000 -0.203 0.000 1.412 327 Q CA 0.063 55.800 55.803 -0.110 0.000 0.991 327 Q CB -0.087 28.614 28.738 -0.061 0.000 1.688 327 Q HN 0.262 nan 8.270 nan 0.000 0.554 328 S N 1.551 117.122 115.700 -0.216 0.000 2.389 328 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 328 S C 1.314 175.780 174.600 -0.222 0.000 1.048 328 S CA 2.194 60.238 58.200 -0.261 0.000 1.117 328 S CB -0.117 62.973 63.200 -0.184 0.000 1.020 328 S HN 0.764 nan 8.310 nan 0.000 0.430 329 T N -0.677 113.790 114.554 -0.146 0.000 3.243 329 T HA 0.527 4.876 4.350 -0.001 0.000 0.245 329 T C 0.032 174.682 174.700 -0.082 0.000 1.263 329 T CA -0.516 61.517 62.100 -0.111 0.000 1.228 329 T CB 0.195 69.012 68.868 -0.085 0.000 1.097 329 T HN 0.152 nan 8.240 nan 0.000 0.628 330 K N 0.847 121.197 120.400 -0.084 0.000 2.586 330 K HA 0.233 4.552 4.320 -0.001 0.000 0.198 330 K C 0.138 176.721 176.600 -0.028 0.000 1.170 330 K CA -0.115 56.144 56.287 -0.047 0.000 1.069 330 K CB 1.485 33.965 32.500 -0.033 0.000 0.944 330 K HN 0.530 nan 8.250 nan 0.000 0.572 331 V N -0.489 119.393 119.914 -0.052 0.000 2.834 331 V HA 0.610 4.729 4.120 -0.001 0.000 0.313 331 V C -2.584 173.512 176.094 0.003 0.000 1.060 331 V CA -2.350 59.951 62.300 0.001 0.000 0.989 331 V CB 1.121 32.938 31.823 -0.010 0.000 1.041 331 V HN -0.051 nan 8.190 nan 0.000 0.459 332 P HA 0.169 nan 4.420 nan 0.000 0.269 332 P C 0.008 177.305 177.300 -0.005 0.000 1.209 332 P CA 0.000 63.113 63.100 0.021 0.000 0.776 332 P CB 0.862 32.587 31.700 0.042 0.000 0.876 333 Q N 0.504 120.287 119.800 -0.028 0.000 2.311 333 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 333 Q C 0.511 176.474 176.000 -0.060 0.000 0.954 333 Q CA 0.736 56.504 55.803 -0.057 0.000 0.885 333 Q CB -0.815 27.890 28.738 -0.055 0.000 0.963 333 Q HN 0.715 nan 8.270 nan 0.000 0.471 334 T N 1.060 115.594 114.554 -0.033 0.000 2.367 334 T HA -0.078 4.271 4.350 -0.001 0.000 0.207 334 T C -2.489 172.177 174.700 -0.056 0.000 1.065 334 T CA -0.839 61.242 62.100 -0.030 0.000 1.252 334 T CB -0.248 68.620 68.868 -0.001 0.000 1.023 334 T HN -0.044 nan 8.240 nan 0.000 0.462 335 P HA 0.301 nan 4.420 nan 0.000 0.270 335 P C -0.517 176.726 177.300 -0.095 0.000 1.221 335 P CA -0.547 62.496 63.100 -0.094 0.000 0.788 335 P CB 0.349 31.986 31.700 -0.105 0.000 0.904 336 L N 1.735 122.919 121.223 -0.065 0.000 2.410 336 L HA 0.256 4.595 4.340 -0.001 0.000 0.270 336 L C 1.180 178.021 176.870 -0.048 0.000 0.983 336 L CA -0.106 54.725 54.840 -0.016 0.000 0.822 336 L CB 1.018 43.148 42.059 0.117 0.000 1.285 336 L HN 0.485 nan 8.230 nan 0.000 0.409 337 H N 1.412 120.452 119.070 -0.051 0.000 2.568 337 H HA -0.066 4.489 4.556 -0.001 0.000 0.281 337 H C 0.841 176.132 175.328 -0.062 0.000 1.028 337 H CA 1.005 57.023 56.048 -0.050 0.000 1.199 337 H CB -0.157 29.568 29.762 -0.063 0.000 1.352 337 H HN 0.690 nan 8.280 nan 0.000 0.605 338 T N 0.268 114.834 114.554 0.020 0.000 2.635 338 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 338 T C 2.359 176.981 174.700 -0.130 0.000 1.040 338 T CA 1.549 63.591 62.100 -0.098 0.000 1.156 338 T CB -0.298 68.483 68.868 -0.145 0.000 0.863 338 T HN 0.336 nan 8.240 nan 0.000 0.430 339 S N 1.438 117.086 115.700 -0.087 0.000 2.389 339 S HA -0.217 4.252 4.470 -0.001 0.000 0.229 339 S C 2.236 176.800 174.600 -0.060 0.000 1.048 339 S CA 1.692 59.844 58.200 -0.081 0.000 1.117 339 S CB -0.339 62.852 63.200 -0.014 0.000 1.020 339 S HN 0.501 nan 8.310 nan 0.000 0.430 340 R N 0.459 120.945 120.500 -0.024 0.000 2.070 340 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 340 R C 2.259 178.554 176.300 -0.008 0.000 1.138 340 R CA 1.571 57.667 56.100 -0.008 0.000 0.936 340 R CB -0.953 29.359 30.300 0.020 0.000 0.839 340 R HN 0.269 nan 8.270 nan 0.000 0.429 341 V N 1.718 121.642 119.914 0.017 0.000 2.688 341 V HA -0.201 3.918 4.120 -0.001 0.000 0.256 341 V C 2.269 178.363 176.094 0.000 0.000 1.084 341 V CA 1.438 63.756 62.300 0.030 0.000 1.103 341 V CB -0.628 31.266 31.823 0.119 0.000 0.688 341 V HN 0.303 nan 8.190 nan 0.000 0.480 342 L N 0.642 121.836 121.223 -0.049 0.000 2.056 342 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 342 L C 2.649 179.487 176.870 -0.052 0.000 1.078 342 L CA 2.021 56.809 54.840 -0.087 0.000 0.749 342 L CB -0.421 41.536 42.059 -0.170 0.000 0.901 342 L HN 0.473 nan 8.230 nan 0.000 0.433 343 K N 0.037 120.412 120.400 -0.043 0.000 2.360 343 K HA -0.177 4.143 4.320 -0.001 0.000 0.201 343 K C 1.329 177.917 176.600 -0.019 0.000 1.046 343 K CA 1.277 57.547 56.287 -0.028 0.000 0.945 343 K CB -0.316 32.169 32.500 -0.025 0.000 0.750 343 K HN 0.211 nan 8.250 nan 0.000 0.464 344 E N 1.068 121.255 120.200 -0.022 0.000 2.511 344 E HA 0.019 4.368 4.350 -0.001 0.000 0.196 344 E C -0.546 176.043 176.600 -0.018 0.000 1.066 344 E CA 0.341 56.728 56.400 -0.022 0.000 0.871 344 E CB -0.272 29.409 29.700 -0.032 0.000 0.863 344 E HN 0.376 nan 8.360 nan 0.000 0.520 345 D N 0.000 120.394 120.400 -0.010 0.000 6.856 345 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 345 D CA 0.000 54.003 54.000 0.004 0.000 0.868 345 D CB 0.000 40.807 40.800 0.011 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683